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

C30H28BrF3N6O3 — CID 163266786

About 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 163266786) has the molecular formula C30H28BrF3N6O3 and a molecular weight of 657.49 g/mol. Its IUPAC name is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 163266786
• Molecular Formula: C30H28BrF3N6O3
• Molecular Weight: 657.49 g/mol
• Exact Mass: 656.14
• IUPAC Name: 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(-n3ccc(C(C)C)n3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C3)cc1
• InChI: InChI=1S/C30H28BrF3N6O3/c1-16(2)24-11-12-39(37-24)29-36-25-15-38(27(42)19-7-10-23(31)22(14-19)30(32,33)34)17(3)13-21(25)28(43)40(29)20-8-5-18(6-9-20)26(41)35-4/h5-12,14,16-17H,13,15H2,1-4H3,(H,35,41)/t17-/m1/s1
• InChIKey: MHWVKSJTBPCVDP-QGZVFWFLSA-N
• XLogP: 5.27
• 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	657.49
LogP ≤ 5	5.27
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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 163266786) is 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(-n3ccc(C(C)C)n3)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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is MHWVKSJTBPCVDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H28BrF3N6O3/c1-16(2)24-11-12-39(37-24)29-36-25-15-38(27(42)19-7-10-23(31)22(14-19)30(32,33)34)17(3)13-21(25)28(43)40(29)20-8-5-18(6-9-20)26(41)35-4/h5-12,14,16-17H,13,15H2,1-4H3,(H,35,41)/t17-/m1/s1.

What are the key properties of 4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 657.49 g/mol, XLogP of 5.27, 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]-6-methyl-4-oxo-2-(3-propan-2-ylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 163266786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).