7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C28H29F3N6O2 — CID 170270059

About 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270059) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 170270059
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(c6nncn6C)COC5)c4)c(=O)n3c2)C1
• InChI: InChI=1S/C28H29F3N6O2/c1-18-5-4-8-36(12-18)13-19-9-23(28(29,30)31)24-32-11-22(25(38)37(24)14-19)20-6-3-7-21(10-20)27(15-39-16-27)26-34-33-17-35(26)2/h3,6-7,9-11,14,17-18H,4-5,8,12-13,15-16H2,1-2H3/t18-/m0/s1
• InChIKey: HWZDLXOPVLQAFB-SFHVURJKSA-N
• XLogP: 4.06
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270059) is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(c6nncn6C)COC5)c4)c(=O)n3c2)C1.

What is the InChIKey of 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is HWZDLXOPVLQAFB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-18-5-4-8-36(12-18)13-19-9-23(28(29,30)31)24-32-11-22(25(38)37(24)14-19)20-6-3-7-21(10-20)27(15-39-16-27)26-34-33-17-35(26)2/h3,6-7,9-11,14,17-18H,4-5,8,12-13,15-16H2,1-2H3/t18-/m0/s1.

What are the key properties of 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 538.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).