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

C30H26BrF3N6O3 — CID 163266779

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

4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 163266779) has the molecular formula C30H26BrF3N6O3 and a molecular weight of 655.48 g/mol. Its IUPAC name is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 163266779
• Molecular Formula: C30H26BrF3N6O3
• Molecular Weight: 655.48 g/mol
• Exact Mass: 654.12
• IUPAC Name: 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(-n3cc(C4CC4)cn3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C30H26BrF3N6O3/c1-16-11-22-25(15-38(16)27(42)19-7-10-24(31)23(12-19)30(32,33)34)37-29(39-14-20(13-36-39)17-3-4-17)40(28(22)43)21-8-5-18(6-9-21)26(41)35-2/h5-10,12-14,16-17H,3-4,11,15H2,1-2H3,(H,35,41)/t16-/m1/s1
• InChIKey: HRWQOHZALGABOV-MRXNPFEDSA-N
• XLogP: 5.02
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.48
LogP ≤ 5	5.02
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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 163266779) is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(-n3cc(C4CC4)cn3)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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is HRWQOHZALGABOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H26BrF3N6O3/c1-16-11-22-25(15-38(16)27(42)19-7-10-24(31)23(12-19)30(32,33)34)37-29(39-14-20(13-36-39)17-3-4-17)40(28(22)43)21-8-5-18(6-9-21)26(41)35-2/h5-10,12-14,16-17H,3-4,11,15H2,1-2H3,(H,35,41)/t16-/m1/s1.

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

4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 655.48 g/mol, XLogP of 5.02, 5 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]-2-(4-cyclopropylpyrazol-1-yl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 163266779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).