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

C27H22BrF3N6O3 — CID 163266816

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

4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 163266816) has the molecular formula C27H22BrF3N6O3 and a molecular weight of 615.41 g/mol. Its IUPAC name is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 163266816
• Molecular Formula: C27H22BrF3N6O3
• Molecular Weight: 615.41 g/mol
• Exact Mass: 614.09
• IUPAC Name: 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(-n3cccn3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C27H22BrF3N6O3/c1-15-12-19-22(14-35(15)24(39)17-6-9-21(28)20(13-17)27(29,30)31)34-26(36-11-3-10-33-36)37(25(19)40)18-7-4-16(5-8-18)23(38)32-2/h3-11,13,15H,12,14H2,1-2H3,(H,32,38)/t15-/m1/s1
• InChIKey: FFEGPMHVOHLGGZ-OAHLLOKOSA-N
• XLogP: 4.15
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.41
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 163266816) is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

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

The canonical SMILES for 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(-n3cccn3)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 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is FFEGPMHVOHLGGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22BrF3N6O3/c1-15-12-19-22(14-35(15)24(39)17-6-9-21(28)20(13-17)27(29,30)31)34-26(36-11-3-10-33-36)37(25(19)40)18-7-4-16(5-8-18)23(38)32-2/h3-11,13,15H,12,14H2,1-2H3,(H,32,38)/t15-/m1/s1.

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

4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 615.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-pyrazol-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 163266816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).