(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile

C32H30F5N9O — CID 171515592

IUPAC(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CNc1cc(-c2cnccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H30F5N9O/c1-19(13-38)14-40-27-11-21(24-15-39-6-3-22(24)29-43-41-18-44(29)2)12-28(42-27)46-17-25-23(30(46)47)9-20(10-26(25)32(35,36)37)16-45-7-4-31(33,34)5-8-45/h3,6,9-12,15,18-19H,4-5,7-8,14,16-17H2,1-2H3,(H,40,42)
InChIKeyPJWUCCYDJUHYRS-UHFFFAOYSA-N
MW651.64 g/mol
LogP5.92
Rot. Bonds8

About (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile

(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile (PubChem CID 171515592) has the molecular formula C32H30F5N9O and a molecular weight of 651.64 g/mol. Its IUPAC name is (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile
PubChem CID171515592
Molecular FormulaC32H30F5N9O
Molecular Weight651.64 g/mol
Exact Mass651.25
IUPAC Name(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CNc1cc(-c2cnccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H30F5N9O/c1-19(13-38)14-40-27-11-21(24-15-39-6-3-22(24)29-43-41-18-44(29)2)12-28(42-27)46-17-25-23(30(46)47)9-20(10-26(25)32(35,36)37)16-45-7-4-31(33,34)5-8-45/h3,6,9-12,15,18-19H,4-5,7-8,14,16-17H2,1-2H3,(H,40,42)
InChIKeyPJWUCCYDJUHYRS-UHFFFAOYSA-N
XLogP5.92
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile (CID 171515592) is (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile is CC(C#N)CNc1cc(-c2cnccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC(F)(F)CC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The InChIKey is PJWUCCYDJUHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N9O/c1-19(13-38)14-40-27-11-21(24-15-39-6-3-22(24)29-43-41-18-44(29)2)12-28(42-27)46-17-25-23(30(46)47)9-20(10-26(25)32(35,36)37)16-45-7-4-31(33,34)5-8-45/h3,6,9-12,15,18-19H,4-5,7-8,14,16-17H2,1-2H3,(H,40,42).
What are the key properties of (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile has a molecular weight of 651.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 171515592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).