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

C33H31F3N8O — CID 171515313

IUPAC3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1C[C@@H]1Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H31F3N8O/c1-18-7-28(18)40-29-11-22(24-8-20(13-37)5-6-23(24)31-42-39-17-43(31)2)12-30(41-29)44-16-26-25(32(44)45)9-21(10-27(26)33(34,35)36)15-38-14-19-3-4-19/h5-6,8-12,17-19,28,38H,3-4,7,14-16H2,1-2H3,(H,40,41)/t18-,28-/m0/s1
InChIKeyYDGTUYGVYBGOMC-JMQGSBJISA-N
MW612.66 g/mol
LogP5.91
Rot. Bonds9

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

3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515313) has the molecular formula C33H31F3N8O and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515313
Molecular FormulaC33H31F3N8O
Molecular Weight612.66 g/mol
Exact Mass612.26
IUPAC Name3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1C[C@@H]1Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4CC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C33H31F3N8O/c1-18-7-28(18)40-29-11-22(24-8-20(13-37)5-6-23(24)31-42-39-17-43(31)2)12-30(41-29)44-16-26-25(32(44)45)9-21(10-27(26)33(34,35)36)15-38-14-19-3-4-19/h5-6,8-12,17-19,28,38H,3-4,7,14-16H2,1-2H3,(H,40,41)/t18-,28-/m0/s1
InChIKeyYDGTUYGVYBGOMC-JMQGSBJISA-N
XLogP5.91
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]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-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515313) is 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H]1C[C@@H]1Nc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4CC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is YDGTUYGVYBGOMC-JMQGSBJISA-N. The full InChI is InChI=1S/C33H31F3N8O/c1-18-7-28(18)40-29-11-22(24-8-20(13-37)5-6-23(24)31-42-39-17-43(31)2)12-30(41-29)44-16-26-25(32(44)45)9-21(10-27(26)33(34,35)36)15-38-14-19-3-4-19/h5-6,8-12,17-19,28,38H,3-4,7,14-16H2,1-2H3,(H,40,41)/t18-,28-/m0/s1.
What are the key properties of 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 612.66 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).