O28

2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Created:	2010-07-23
Last modified:	2011-06-04

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1 entries where O28 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	10

2D diagram of O28

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Chemical Component Summary
Name	2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula	C₁₉ H₂₁ F₃ N₄ O₂ S
Molecular Weight	426.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)N)CCCC4
SMILES	CACTVS	3.370	NC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
SMILES	OpenEye OEToolkits	1.7.0	C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N)C(F)(F)F)C1
Canonical SMILES	CACTVS	3.370	NC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N)C(F)(F)F)C1
InChI	InChI	1.03	InChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27)
InChIKey	InChI	1.03	HEUYOAFFVFTPOW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1129730
ChEMBL	CHEMBL1234890

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