4-[(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]-N-methylcyclohexane-1-carboxamide

C27H33ClF3N5O3 — CID 155113064

About 4-[(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]-N-methylcyclohexane-1-carboxamide

4-[(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]-N-methylcyclohexane-1-carboxamide (PubChem CID 155113064) has the molecular formula C27H33ClF3N5O3 and a molecular weight of 568.04 g/mol. Its IUPAC name is 4-[(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]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(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]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 155113064
• Molecular Formula: C27H33ClF3N5O3
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.22
• IUPAC Name: 4-[(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]-N-methylcyclohexane-1-carboxamide
• SMILES: CNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)CC1
• InChI: InChI=1S/C27H33ClF3N5O3/c1-14(2)33-26-34-22-13-35(24(38)17-7-10-21(28)20(12-17)27(29,30)31)15(3)11-19(22)25(39)36(26)18-8-5-16(6-9-18)23(37)32-4/h7,10,12,14-16,18H,5-6,8-9,11,13H2,1-4H3,(H,32,37)(H,33,34)/t15-,16?,18?/m1/s1
• InChIKey: ZLNAXYQQQFFHNO-KLHKWILBSA-N
• XLogP: 4.80
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	4.80
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-(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-(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 155113064) is 4-[(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]-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(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]-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[(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]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)CC1.

What is the InChIKey of 4-[(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]-N-methylcyclohexane-1-carboxamide?

The InChIKey is ZLNAXYQQQFFHNO-KLHKWILBSA-N. The full InChI is InChI=1S/C27H33ClF3N5O3/c1-14(2)33-26-34-22-13-35(24(38)17-7-10-21(28)20(12-17)27(29,30)31)15(3)11-19(22)25(39)36(26)18-8-5-16(6-9-18)23(37)32-4/h7,10,12,14-16,18H,5-6,8-9,11,13H2,1-4H3,(H,32,37)(H,33,34)/t15-,16?,18?/m1/s1.

What are the key properties of 4-[(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]-N-methylcyclohexane-1-carboxamide?

4-[(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]-N-methylcyclohexane-1-carboxamide has a molecular weight of 568.04 g/mol, XLogP of 4.80, 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-(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 155113064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).