(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H29BrF3N5O3 — CID 170404328

About (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170404328) has the molecular formula C30H29BrF3N5O3 and a molecular weight of 644.49 g/mol. Its IUPAC name is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170404328
• Molecular Formula: C30H29BrF3N5O3
• Molecular Weight: 644.49 g/mol
• Exact Mass: 643.14
• IUPAC Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CCCOc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C30H29BrF3N5O3/c1-5-12-42-22-9-7-21(8-10-22)38-28(41)23-14-18(3)37(16-26(23)35-29(38)39-19(4)13-17(2)36-39)27(40)20-6-11-25(31)24(15-20)30(32,33)34/h6-11,13,15,18H,5,12,14,16H2,1-4H3/t18-/m1/s1
• InChIKey: YGSNSHRZGMFBIM-GOSISDBHSA-N
• XLogP: 6.19
• TPSA: 82.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170404328) is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCCOc1ccc(-n2c(-n3nc(C)cc3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1.

What is the InChIKey of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is YGSNSHRZGMFBIM-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29BrF3N5O3/c1-5-12-42-22-9-7-21(8-10-22)38-28(41)23-14-18(3)37(16-26(23)35-29(38)39-19(4)13-17(2)36-39)27(40)20-6-11-25(31)24(15-20)30(32,33)34/h6-11,13,15,18H,5,12,14,16H2,1-4H3/t18-/m1/s1.

What are the key properties of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 644.49 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-3-(4-propoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).