N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C24H28F4N6O2 — CID 119057329

About N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 119057329) has the molecular formula C24H28F4N6O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 119057329
• Molecular Formula: C24H28F4N6O2
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1CCCC(=O)N1)CC2
• InChI: InChI=1S/C24H28F4N6O2/c1-13(2)30-22-29-11-15-8-9-34(12-19(15)32-22)23(36)33-21(18-4-3-5-20(35)31-18)14-6-7-16(17(25)10-14)24(26,27)28/h6-7,10-11,13,18,21H,3-5,8-9,12H2,1-2H3,(H,31,35)(H,33,36)(H,29,30,32)/t18?,21-/m0/s1
• InChIKey: SGDUUPIUODBWTE-ZYZRXSCRSA-N
• XLogP: 3.93
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 119057329) is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1CCCC(=O)N1)CC2.

What is the InChIKey of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is SGDUUPIUODBWTE-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H28F4N6O2/c1-13(2)30-22-29-11-15-8-9-34(12-19(15)32-22)23(36)33-21(18-4-3-5-20(35)31-18)14-6-7-16(17(25)10-14)24(26,27)28/h6-7,10-11,13,18,21H,3-5,8-9,12H2,1-2H3,(H,31,35)(H,33,36)(H,29,30,32)/t18?,21-/m0/s1.

What are the key properties of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 508.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxopiperidin-2-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 119057329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).