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

C31H33F3N4O2 — CID 170270083

IUPAC3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1conc1C1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)CC(C)C1
InChIInChI=1S/C31H33F3N4O2/c1-19-6-5-9-37(15-19)16-22-10-26(31(32,33)34)28-35-14-25(29(39)38(28)17-22)23-7-4-8-24(11-23)30(12-20(2)13-30)27-21(3)18-40-36-27/h4,7-8,10-11,14,17-20H,5-6,9,12-13,15-16H2,1-3H3/t19-,20?,30?/m0/s1
InChIKeySBOVCILDTYQVSS-BVSSOPRRSA-N
MW550.63 g/mol
LogP6.62
Rot. Bonds5

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

3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270083) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID170270083
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1conc1C1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)CC(C)C1
InChIInChI=1S/C31H33F3N4O2/c1-19-6-5-9-37(15-19)16-22-10-26(31(32,33)34)28-35-14-25(29(39)38(28)17-22)23-7-4-8-24(11-23)30(12-20(2)13-30)27-21(3)18-40-36-27/h4,7-8,10-11,14,17-20H,5-6,9,12-13,15-16H2,1-3H3/t19-,20?,30?/m0/s1
InChIKeySBOVCILDTYQVSS-BVSSOPRRSA-N
XLogP6.62
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(2R)-2-methylmorpholin-4-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270011
9-cyclopropyl-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazino[1,2-a]pyrimidin-4-one
CID 170270140
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 171902329
7-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 172610135
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 176546000
7-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270053
4-methyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-one
CID 170270153
3-[3-(1,3-dimethylcyclobutyl)phenyl]-8-fluoro-7-[[(1-methylcyclobutyl)amino]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 170270252
5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-phenyl-7-(trifluoromethyl)-1,3-benzoxazole
CID 171820360
2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078853
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(4-methyl-1H-pyrazol-5-yl)-(oxetan-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080192

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270083) is 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is Cc1conc1C1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)CC(C)C1.
What is the InChIKey of 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SBOVCILDTYQVSS-BVSSOPRRSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-19-6-5-9-37(15-19)16-22-10-26(31(32,33)34)28-35-14-25(29(39)38(28)17-22)23-7-4-8-24(11-23)30(12-20(2)13-30)27-21(3)18-40-36-27/h4,7-8,10-11,14,17-20H,5-6,9,12-13,15-16H2,1-3H3/t19-,20?,30?/m0/s1.
What are the key properties of 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 550.63 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-1-(4-methyl-1,2-oxazol-3-yl)cyclobutyl]phenyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).