8Z1

(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Created: 2017-03-21
Last modified:  2017-10-11

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count58
Aromatic Bond Count11
2D diagram of 8Z1
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Chemical Component Summary

Name(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Systematic Name (OpenEye OEToolkits)(4~{R})-6-azanyl-3-methyl-4-propan-2-yl-4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
FormulaC22 H24 F3 N5 O
Molecular Weight431.454
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C
SMILESCACTVS3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
SMILESOpenEye OEToolkits2.0.6Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N
Canonical SMILESCACTVS3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N
InChIInChI1.03 InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyInChI1.03 NOKJZHRLDAOFCV-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 131704454