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

C27H38F3N5OS — CID 171752928

IUPAC6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC(C5(C6NNCS6)CCC5)C4)c(=O)n3c2)C1
InChIInChI=1S/C27H38F3N5OS/c1-18-5-3-10-33(13-18)14-19-11-22(27(28,29)30)23-16-34(25(36)35(23)15-19)21-7-2-6-20(12-21)26(8-4-9-26)24-32-31-17-37-24/h11,15-16,18,20-21,24,31-32H,2-10,12-14,17H2,1H3/t18-,20?,21?,24?/m0/s1
InChIKeyIXSSINHPDCMIAP-SQPDQVTPSA-N
MW537.70 g/mol
LogP5.38
Rot. Bonds5

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

6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752928) has the molecular formula C27H38F3N5OS and a molecular weight of 537.70 g/mol. Its IUPAC name is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171752928
Molecular FormulaC27H38F3N5OS
Molecular Weight537.70 g/mol
Exact Mass537.27
IUPAC Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC(C5(C6NNCS6)CCC5)C4)c(=O)n3c2)C1
InChIInChI=1S/C27H38F3N5OS/c1-18-5-3-10-33(13-18)14-19-11-22(27(28,29)30)23-16-34(25(36)35(23)15-19)21-7-2-6-20(12-21)26(8-4-9-26)24-32-31-17-37-24/h11,15-16,18,20-21,24,31-32H,2-10,12-14,17H2,1H3/t18-,20?,21?,24?/m0/s1
InChIKeyIXSSINHPDCMIAP-SQPDQVTPSA-N
XLogP5.38
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752928) is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC(C5(C6NNCS6)CCC5)C4)c(=O)n3c2)C1.
What is the InChIKey of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is IXSSINHPDCMIAP-SQPDQVTPSA-N. The full InChI is InChI=1S/C27H38F3N5OS/c1-18-5-3-10-33(13-18)14-19-11-22(27(28,29)30)23-16-34(25(36)35(23)15-19)21-7-2-6-20(12-21)26(8-4-9-26)24-32-31-17-37-24/h11,15-16,18,20-21,24,31-32H,2-10,12-14,17H2,1H3/t18-,20?,21?,24?/m0/s1.
What are the key properties of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 537.70 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[1-(1,3,4-thiadiazolidin-2-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).