3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C31H29ClF3N5O — CID 140762511

About 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762511) has the molecular formula C31H29ClF3N5O and a molecular weight of 580.05 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762511
• Molecular Formula: C31H29ClF3N5O
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.20
• IUPAC Name: 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C#N)cc(C(F)(F)F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C31H29ClF3N5O/c1-18-7-23(32)13-25(8-18)40-17-38-28-9-19(2)26(21-10-20(15-36)11-22(12-21)31(33,34)35)14-27(28)29(40)30(41)39(3)16-24-5-4-6-37-24/h7-14,17,24,29,37H,4-6,16H2,1-3H3/t24-,29?/m0/s1
• InChIKey: QSLJNVXQEUQJEK-CTLOQAHHSA-N
• XLogP: 6.95
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762511) is 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C#N)cc(C(F)(F)F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The InChIKey is QSLJNVXQEUQJEK-CTLOQAHHSA-N. The full InChI is InChI=1S/C31H29ClF3N5O/c1-18-7-23(32)13-25(8-18)40-17-38-28-9-19(2)26(21-10-20(15-36)11-22(12-21)31(33,34)35)14-27(28)29(40)30(41)39(3)16-24-5-4-6-37-24/h7-14,17,24,29,37H,4-6,16H2,1-3H3/t24-,29?/m0/s1.

What are the key properties of 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 580.05 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-methylphenyl)-6-[3-cyano-5-(trifluoromethyl)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).