4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C35H32BrF3N4O3 — CID 164967804

About 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 164967804) has the molecular formula C35H32BrF3N4O3 and a molecular weight of 693.56 g/mol. Its IUPAC name is 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 164967804
• Molecular Formula: C35H32BrF3N4O3
• Molecular Weight: 693.56 g/mol
• Exact Mass: 692.16
• IUPAC Name: 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(C(CC3CC3)c3ccccc3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C35H32BrF3N4O3/c1-20-16-27-30(19-42(20)33(45)24-12-15-29(36)28(18-24)35(37,38)39)41-31(26(17-21-8-9-21)22-6-4-3-5-7-22)43(34(27)46)25-13-10-23(11-14-25)32(44)40-2/h3-7,10-15,18,20-21,26H,8-9,16-17,19H2,1-2H3,(H,40,44)
• InChIKey: LCTVRHQWDFPENN-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 164967804) is 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(C(CC3CC3)c3ccccc3)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.

What is the InChIKey of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is LCTVRHQWDFPENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrF3N4O3/c1-20-16-27-30(19-42(20)33(45)24-12-15-29(36)28(18-24)35(37,38)39)41-31(26(17-21-8-9-21)22-6-4-3-5-7-22)43(34(27)46)25-13-10-23(11-14-25)32(44)40-2/h3-7,10-15,18,20-21,26H,8-9,16-17,19H2,1-2H3,(H,40,44).

What are the key properties of 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 693.56 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(2-cyclopropyl-1-phenylethyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 164967804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).