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

C31H45F3N4O2S — CID 171753367

IUPAC2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1SC(CO)NC1[C@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1
InChIInChI=1S/C31H45F3N4O2S/c1-19-6-5-11-36(14-19)15-21-12-25(31(32,33)34)26-17-37(30(40)38(26)16-21)24-10-4-9-23(13-24)28(22-7-3-8-22)29-20(2)41-27(18-39)35-29/h12,16-17,19-20,22-24,27-29,35,39H,3-11,13-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28+,29?/m0/s1
InChIKeyOOVCYTUWKXIJOV-DDAFJGEVSA-N
MW594.79 g/mol
LogP5.91
Rot. Bonds7

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

2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753367) has the molecular formula C31H45F3N4O2S and a molecular weight of 594.79 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753367
Molecular FormulaC31H45F3N4O2S
Molecular Weight594.79 g/mol
Exact Mass594.32
IUPAC Name2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1SC(CO)NC1[C@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1
InChIInChI=1S/C31H45F3N4O2S/c1-19-6-5-11-36(14-19)15-21-12-25(31(32,33)34)26-17-37(30(40)38(26)16-21)24-10-4-9-23(13-24)28(22-7-3-8-22)29-20(2)41-27(18-39)35-29/h12,16-17,19-20,22-24,27-29,35,39H,3-11,13-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28+,29?/m0/s1
InChIKeyOOVCYTUWKXIJOV-DDAFJGEVSA-N
XLogP5.91
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753367) is 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-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-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC1SC(CO)NC1[C@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is OOVCYTUWKXIJOV-DDAFJGEVSA-N. The full InChI is InChI=1S/C31H45F3N4O2S/c1-19-6-5-11-36(14-19)15-21-12-25(31(32,33)34)26-17-37(30(40)38(26)16-21)24-10-4-9-23(13-24)28(22-7-3-8-22)29-20(2)41-27(18-39)35-29/h12,16-17,19-20,22-24,27-29,35,39H,3-11,13-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28+,29?/m0/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 594.79 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-[2-(hydroxymethyl)-5-methyl-1,3-thiazolidin-4-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).