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

C30H33F3N6O — CID 170270077

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

7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270077) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 170270077
• Molecular Formula: C30H33F3N6O
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.27
• IUPAC Name: 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(Cc6nncn6C)CCC5)c4)c(=O)n3c2)C1
• InChI: InChI=1S/C30H33F3N6O/c1-20-6-4-11-38(16-20)17-21-12-25(30(31,32)33)27-34-15-24(28(40)39(27)18-21)22-7-3-8-23(13-22)29(9-5-10-29)14-26-36-35-19-37(26)2/h3,7-8,12-13,15,18-20H,4-6,9-11,14,16-17H2,1-2H3/t20-/m0/s1
• InChIKey: LOXZDOGJLIFXCX-FQEVSTJZSA-N
• XLogP: 5.41
• TPSA: 68.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270077) is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]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-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(Cc6nncn6C)CCC5)c4)c(=O)n3c2)C1.

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

The InChIKey is LOXZDOGJLIFXCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33F3N6O/c1-20-6-4-11-38(16-20)17-21-12-25(30(31,32)33)27-34-15-24(28(40)39(27)18-21)22-7-3-8-23(13-22)29(9-5-10-29)14-26-36-35-19-37(26)2/h3,7-8,12-13,15,18-20H,4-6,9-11,14,16-17H2,1-2H3/t20-/m0/s1.

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

7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 550.63 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).