3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C35H32F3N9O — CID 171515057

IUPAC3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H32F3N9O/c1-21(5-9-39)42-30-14-24(26-11-22(16-40)3-4-25(26)32-44-41-20-45(32)2)15-31(43-30)47-18-28-27(33(47)48)12-23(13-29(28)35(36,37)38)17-46-10-8-34(19-46)6-7-34/h3-4,11-15,20-21H,5-8,10,17-19H2,1-2H3,(H,42,43)/t21-/m1/s1
InChIKeyRWTLEQLBKMIOQK-OAQYLSRUSA-N
MW651.70 g/mol
LogP6.29
Rot. Bonds8

About 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515057) has the molecular formula C35H32F3N9O and a molecular weight of 651.70 g/mol. Its IUPAC name is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515057
Molecular FormulaC35H32F3N9O
Molecular Weight651.70 g/mol
Exact Mass651.27
IUPAC Name3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H32F3N9O/c1-21(5-9-39)42-30-14-24(26-11-22(16-40)3-4-25(26)32-44-41-20-45(32)2)15-31(43-30)47-18-28-27(33(47)48)12-23(13-29(28)35(36,37)38)17-46-10-8-34(19-46)6-7-34/h3-4,11-15,20-21H,5-8,10,17-19H2,1-2H3,(H,42,43)/t21-/m1/s1
InChIKeyRWTLEQLBKMIOQK-OAQYLSRUSA-N
XLogP6.29
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515057) is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H](CC#N)Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is RWTLEQLBKMIOQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H32F3N9O/c1-21(5-9-39)42-30-14-24(26-11-22(16-40)3-4-25(26)32-44-41-20-45(32)2)15-31(43-30)47-18-28-27(33(47)48)12-23(13-29(28)35(36,37)38)17-46-10-8-34(19-46)6-7-34/h3-4,11-15,20-21H,5-8,10,17-19H2,1-2H3,(H,42,43)/t21-/m1/s1.
What are the key properties of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 651.70 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).