4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid

C32H31BrF3N5O6S — CID 174232217

About 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid

4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 174232217) has the molecular formula C32H31BrF3N5O6S and a molecular weight of 750.59 g/mol. Its IUPAC name is 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid
• PubChem CID: 174232217
• Molecular Formula: C32H31BrF3N5O6S
• Molecular Weight: 750.59 g/mol
• Exact Mass: 749.11
• IUPAC Name: 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid
• SMILES: CSc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)C3CCN(C(=O)O)CC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C32H31BrF3N5O6S/c1-17-14-22-25(16-40(17)28(44)20-6-9-24(33)23(15-20)32(34,35)36)37-30(48-3)41(29(22)45)21-7-4-18(5-8-21)26(42)38(2)27(43)19-10-12-39(13-11-19)31(46)47/h4-9,15,17,19H,10-14,16H2,1-3H3,(H,46,47)/t17-/m1/s1
• InChIKey: LYHJOIQHDVTGCF-QGZVFWFLSA-N
• XLogP: 5.31
• TPSA: 133.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid (CID 174232217) is 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid is CSc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)C3CCN(C(=O)O)CC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid?

The InChIKey is LYHJOIQHDVTGCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H31BrF3N5O6S/c1-17-14-22-25(16-40(17)28(44)20-6-9-24(33)23(15-20)32(34,35)36)37-30(48-3)41(29(22)45)21-7-4-18(5-8-21)26(42)38(2)27(43)19-10-12-39(13-11-19)31(46)47/h4-9,15,17,19H,10-14,16H2,1-3H3,(H,46,47)/t17-/m1/s1.

What are the key properties of 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid?

4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 750.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).