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

C28H22F3N7O — CID 171515827

IUPAC3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-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(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H22F3N7O/c1-15-8-23(15)34-24-10-17(20-9-16(12-32)6-7-18(20)26-36-33-14-37(26)2)11-25(35-24)38-13-21-19(27(38)39)4-3-5-22(21)28(29,30)31/h3-7,9-11,14-15,23H,8,13H2,1-2H3,(H,34,35)/t15-,23-/m1/s1
InChIKeyDWVFQPKBTXBXEX-IQMFZBJNSA-N
MW529.53 g/mol
LogP5.42
Rot. Bonds5

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

3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515827) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515827
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-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(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H22F3N7O/c1-15-8-23(15)34-24-10-17(20-9-16(12-32)6-7-18(20)26-36-33-14-37(26)2)11-25(35-24)38-13-21-19(27(38)39)4-3-5-22(21)28(29,30)31/h3-7,9-11,14-15,23H,8,13H2,1-2H3,(H,34,35)/t15-,23-/m1/s1
InChIKeyDWVFQPKBTXBXEX-IQMFZBJNSA-N
XLogP5.42
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-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-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515827) is 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-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(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is DWVFQPKBTXBXEX-IQMFZBJNSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-15-8-23(15)34-24-10-17(20-9-16(12-32)6-7-18(20)26-36-33-14-37(26)2)11-25(35-24)38-13-21-19(27(38)39)4-3-5-22(21)28(29,30)31/h3-7,9-11,14-15,23H,8,13H2,1-2H3,(H,34,35)/t15-,23-/m1/s1.
What are the key properties of 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 529.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).