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

C29H31F3N6O2 — CID 170270076

IUPAC7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O2/c1-19-5-4-8-37(13-19)14-20-9-24(29(30,31)32)26-33-12-23(27(39)38(26)15-20)21-6-3-7-22(10-21)28(16-40-17-28)11-25-35-34-18-36(25)2/h3,6-7,9-10,12,15,18-19H,4-5,8,11,13-14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyWRBLUZASBATALQ-IBGZPJMESA-N
MW552.60 g/mol
LogP4.25
Rot. Bonds6

About 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]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)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270076) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID170270076
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3ncc(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O2/c1-19-5-4-8-37(13-19)14-20-9-24(29(30,31)32)26-33-12-23(27(39)38(26)15-20)21-6-3-7-22(10-21)28(16-40-17-28)11-25-35-34-18-36(25)2/h3,6-7,9-10,12,15,18-19H,4-5,8,11,13-14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyWRBLUZASBATALQ-IBGZPJMESA-N
XLogP4.25
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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)methyl]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)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270076) is 7-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]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)methyl]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)methyl]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(Cc6nncn6C)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)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WRBLUZASBATALQ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-19-5-4-8-37(13-19)14-20-9-24(29(30,31)32)26-33-12-23(27(39)38(26)15-20)21-6-3-7-22(10-21)28(16-40-17-28)11-25-35-34-18-36(25)2/h3,6-7,9-10,12,15,18-19H,4-5,8,11,13-14,16-17H2,1-2H3/t19-/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)methyl]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)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 552.60 g/mol, XLogP of 4.25, 6 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)methyl]oxetan-3-yl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).