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

C27H32ClF4N5O3 — CID 166985827

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

4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 166985827) has the molecular formula C27H32ClF4N5O3 and a molecular weight of 586.03 g/mol. Its IUPAC name is 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 166985827
• Molecular Formula: C27H32ClF4N5O3
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.21
• IUPAC Name: 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide
• SMILES: CNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc(F)c(Cl)c(C(F)(F)F)c2)C3)CC1
• InChI: InChI=1S/C27H32ClF4N5O3/c1-13(2)34-26-35-21-12-36(24(39)16-10-19(27(30,31)32)22(28)20(29)11-16)14(3)9-18(21)25(40)37(26)17-7-5-15(6-8-17)23(38)33-4/h10-11,13-15,17H,5-9,12H2,1-4H3,(H,33,38)(H,34,35)/t14-,15?,17?/m1/s1
• InChIKey: DKTXNELQMMMDMO-HPUBIQBYSA-N
• XLogP: 4.94
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide (CID 166985827) is 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2cc(F)c(Cl)c(C(F)(F)F)c2)C3)CC1.

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

The InChIKey is DKTXNELQMMMDMO-HPUBIQBYSA-N. The full InChI is InChI=1S/C27H32ClF4N5O3/c1-13(2)34-26-35-21-12-36(24(39)16-10-19(27(30,31)32)22(28)20(29)11-16)14(3)9-18(21)25(40)37(26)17-7-5-15(6-8-17)23(38)33-4/h10-11,13-15,17H,5-9,12H2,1-4H3,(H,33,38)(H,34,35)/t14-,15?,17?/m1/s1.

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

4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 586.03 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-[4-chloro-3-fluoro-5-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166985827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).