3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile

C31H30F3N7O — CID 171515834

IUPAC3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile
SMILESCCc1cc(C=O)c(CN(C)c2cc(-c3cc(C#N)ccc3-c3ncn[nH]3)cc(NCCC3CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O/c1-3-19-10-23(17-42)26(27(12-19)31(32,33)34)16-41(2)29-14-22(13-28(39-29)36-9-8-20-4-5-20)25-11-21(15-35)6-7-24(25)30-37-18-38-40-30/h6-7,10-14,17-18,20H,3-5,8-9,16H2,1-2H3,(H,36,39)(H,37,38,40)
InChIKeySVXOJICEJFQIFV-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.65
Rot. Bonds11

About 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile

3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile (PubChem CID 171515834) has the molecular formula C31H30F3N7O and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile
PubChem CID171515834
Molecular FormulaC31H30F3N7O
Molecular Weight573.62 g/mol
Exact Mass573.25
IUPAC Name3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile
SMILESCCc1cc(C=O)c(CN(C)c2cc(-c3cc(C#N)ccc3-c3ncn[nH]3)cc(NCCC3CC3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O/c1-3-19-10-23(17-42)26(27(12-19)31(32,33)34)16-41(2)29-14-22(13-28(39-29)36-9-8-20-4-5-20)25-11-21(15-35)6-7-24(25)30-37-18-38-40-30/h6-7,10-14,17-18,20H,3-5,8-9,16H2,1-2H3,(H,36,39)(H,37,38,40)
InChIKeySVXOJICEJFQIFV-UHFFFAOYSA-N
XLogP6.65
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile?
The IUPAC name of 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile (CID 171515834) is 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile.
What is the SMILES notation for 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile?
The canonical SMILES for 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile is CCc1cc(C=O)c(CN(C)c2cc(-c3cc(C#N)ccc3-c3ncn[nH]3)cc(NCCC3CC3)n2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile?
The InChIKey is SVXOJICEJFQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O/c1-3-19-10-23(17-42)26(27(12-19)31(32,33)34)16-41(2)29-14-22(13-28(39-29)36-9-8-20-4-5-20)25-11-21(15-35)6-7-24(25)30-37-18-38-40-30/h6-7,10-14,17-18,20H,3-5,8-9,16H2,1-2H3,(H,36,39)(H,37,38,40).
What are the key properties of 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile?
3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile has a molecular weight of 573.62 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopropylethylamino)-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(1H-1,2,4-triazol-5-yl)benzonitrile is sourced from PubChem (CID 171515834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).