2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C31H35F3N4O2S — CID 166079177

IUPAC2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOCc1csc([C@@H](c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C2CCC2)n1
InChIInChI=1S/C31H35F3N4O2S/c1-20-6-5-11-36(14-20)15-21-12-26(31(32,33)34)27-17-37(30(39)38(27)16-21)25-10-4-9-23(13-25)28(22-7-3-8-22)29-35-24(18-40-2)19-41-29/h4,9-10,12-13,16-17,19-20,22,28H,3,5-8,11,14-15,18H2,1-2H3/t20-,28+/m0/s1
InChIKeyLQBXLIZYRQEWNK-WTYVLRPYSA-N
MW584.71 g/mol
LogP6.88
Rot. Bonds8

About 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079177) has the molecular formula C31H35F3N4O2S and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079177
Molecular FormulaC31H35F3N4O2S
Molecular Weight584.71 g/mol
Exact Mass584.24
IUPAC Name2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOCc1csc([C@@H](c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C2CCC2)n1
InChIInChI=1S/C31H35F3N4O2S/c1-20-6-5-11-36(14-20)15-21-12-26(31(32,33)34)27-17-37(30(39)38(27)16-21)25-10-4-9-23(13-25)28(22-7-3-8-22)29-35-24(18-40-2)19-41-29/h4,9-10,12-13,16-17,19-20,22,28H,3,5-8,11,14-15,18H2,1-2H3/t20-,28+/m0/s1
InChIKeyLQBXLIZYRQEWNK-WTYVLRPYSA-N
XLogP6.88
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079177) is 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COCc1csc([C@@H](c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)C2CCC2)n1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is LQBXLIZYRQEWNK-WTYVLRPYSA-N. The full InChI is InChI=1S/C31H35F3N4O2S/c1-20-6-5-11-36(14-20)15-21-12-26(31(32,33)34)27-17-37(30(39)38(27)16-21)25-10-4-9-23(13-25)28(22-7-3-8-22)29-35-24(18-40-2)19-41-29/h4,9-10,12-13,16-17,19-20,22,28H,3,5-8,11,14-15,18H2,1-2H3/t20-,28+/m0/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 584.71 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).