methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate

C26H28ClF3N6O4 — CID 166985939

About methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate

methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate (PubChem CID 166985939) has the molecular formula C26H28ClF3N6O4 and a molecular weight of 581.00 g/mol. Its IUPAC name is methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate
• PubChem CID: 166985939
• Molecular Formula: C26H28ClF3N6O4
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.18
• IUPAC Name: methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate
• SMILES: COC(=O)c1c(C)c(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)nn1C
• InChI: InChI=1S/C26H28ClF3N6O4/c1-12(2)31-25-32-19-11-35(22(37)15-7-8-18(27)17(10-15)26(28,29)30)13(3)9-16(19)23(38)36(25)21-14(4)20(24(39)40-6)34(5)33-21/h7-8,10,12-13H,9,11H2,1-6H3,(H,31,32)/t13-/m1/s1
• InChIKey: UTPDAWRVTLECDZ-CYBMUJFWSA-N
• XLogP: 4.14
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate?

The IUPAC name of methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate (CID 166985939) is methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate.

What is the SMILES notation for methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate?

The canonical SMILES for methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate is COC(=O)c1c(C)c(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)nn1C.

What is the InChIKey of methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate?

The InChIKey is UTPDAWRVTLECDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H28ClF3N6O4/c1-12(2)31-25-32-19-11-35(22(37)15-7-8-18(27)17(10-15)26(28,29)30)13(3)9-16(19)23(38)36(25)21-14(4)20(24(39)40-6)34(5)33-21/h7-8,10,12-13H,9,11H2,1-6H3,(H,31,32)/t13-/m1/s1.

What are the key properties of methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate?

methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 581.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 166985939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).