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

C31H29BrF3N5O4 — CID 170403642

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

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170403642) has the molecular formula C31H29BrF3N5O4 and a molecular weight of 672.50 g/mol. Its IUPAC name is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170403642
• Molecular Formula: C31H29BrF3N5O4
• Molecular Weight: 672.50 g/mol
• Exact Mass: 671.14
• IUPAC Name: 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc(OC4CC(O)C4)cc2)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1
• InChI: InChI=1S/C31H29BrF3N5O4/c1-16-10-18(3)40(37-16)30-36-27-15-38(28(42)19-4-9-26(32)25(12-19)31(33,34)35)17(2)11-24(27)29(43)39(30)20-5-7-22(8-6-20)44-23-13-21(41)14-23/h4-10,12,17,21,23,41H,11,13-15H2,1-3H3
• InChIKey: PCCYIEQXTCBESZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.50
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170403642) is 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(C)n(-c2nc3c(c(=O)n2-c2ccc(OC4CC(O)C4)cc2)CC(C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)n1.

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

The InChIKey is PCCYIEQXTCBESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrF3N5O4/c1-16-10-18(3)40(37-16)30-36-27-15-38(28(42)19-4-9-26(32)25(12-19)31(33,34)35)17(2)11-24(27)29(43)39(30)20-5-7-22(8-6-20)44-23-13-21(41)14-23/h4-10,12,17,21,23,41H,11,13-15H2,1-3H3.

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

7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 672.50 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 7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(3,5-dimethylpyrazol-1-yl)-3-[4-(3-hydroxycyclobutyl)oxyphenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).