2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H33BrFN3OS — CID 4291827

About 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4291827) has the molecular formula C34H33BrFN3OS and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4291827
• Molecular Formula: C34H33BrFN3OS
• Molecular Weight: 630.63 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(SCc2cc(C3C(C#N)=C(N)N(c4ccc(Br)cc4F)C4=C3C(=O)CC(C)(C)C4)c(C)cc2C)cc1
• InChI: InChI=1S/C34H33BrFN3OS/c1-19-6-9-24(10-7-19)41-18-22-13-25(21(3)12-20(22)2)31-26(17-37)33(38)39(28-11-8-23(35)14-27(28)36)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3
• InChIKey: YZPGCEMWNFWGBB-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 70.12 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	630.63
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4291827) is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(SCc2cc(C3C(C#N)=C(N)N(c4ccc(Br)cc4F)C4=C3C(=O)CC(C)(C)C4)c(C)cc2C)cc1.

What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is YZPGCEMWNFWGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrFN3OS/c1-19-6-9-24(10-7-19)41-18-22-13-25(21(3)12-20(22)2)31-26(17-37)33(38)39(28-11-8-23(35)14-27(28)36)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3.

What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 630.63 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4291827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).