3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H30F3N7O2 — CID 171514929

About 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171514929) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 171514929
• Molecular Formula: C31H30F3N7O2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.24
• IUPAC Name: 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CN(Cc1c(C=O)cc(CO)cc1C(F)(F)F)c1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(NCCC2CC2)n1
• InChI: InChI=1S/C31H30F3N7O2/c1-40(15-26-23(17-43)9-21(16-42)11-27(26)31(32,33)34)29-13-22(12-28(38-29)36-8-7-19-3-4-19)25-10-20(14-35)5-6-24(25)30-39-37-18-41(30)2/h5-6,9-13,17-19,42H,3-4,7-8,15-16H2,1-2H3,(H,36,38)
• InChIKey: XTZZAFNLMDHYRG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171514929) is 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CN(Cc1c(C=O)cc(CO)cc1C(F)(F)F)c1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(NCCC2CC2)n1.

What is the InChIKey of 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is XTZZAFNLMDHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-40(15-26-23(17-43)9-21(16-42)11-27(26)31(32,33)34)29-13-22(12-28(38-29)36-8-7-19-3-4-19)25-10-20(14-35)5-6-24(25)30-39-37-18-41(30)2/h5-6,9-13,17-19,42H,3-4,7-8,15-16H2,1-2H3,(H,36,38).

What are the key properties of 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 589.62 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171514929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).