8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one

C31H48F2N6O2 — CID 178155807

IUPAC8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one
SMILESCC1CCCN(Cc2cc(C(C)(F)F)c3cn(C4CCCC(C(C5CC(C)(O)C5)C5NNCN5C)C4)c(=O)n3c2)C1
InChIInChI=1S/C31H48F2N6O2/c1-20-7-6-10-37(15-20)16-21-11-25(31(3,32)33)26-18-38(29(40)39(26)17-21)24-9-5-8-22(12-24)27(23-13-30(2,41)14-23)28-35-34-19-36(28)4/h11,17-18,20,22-24,27-28,34-35,41H,5-10,12-16,19H2,1-4H3
InChIKeyMNMCNKCZQMBAFO-UHFFFAOYSA-N
MW574.76 g/mol
LogP4.28
Rot. Bonds7

About 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one

8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one (PubChem CID 178155807) has the molecular formula C31H48F2N6O2 and a molecular weight of 574.76 g/mol. Its IUPAC name is 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one
PubChem CID178155807
Molecular FormulaC31H48F2N6O2
Molecular Weight574.76 g/mol
Exact Mass574.38
IUPAC Name8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one
SMILESCC1CCCN(Cc2cc(C(C)(F)F)c3cn(C4CCCC(C(C5CC(C)(O)C5)C5NNCN5C)C4)c(=O)n3c2)C1
InChIInChI=1S/C31H48F2N6O2/c1-20-7-6-10-37(15-20)16-21-11-25(31(3,32)33)26-18-38(29(40)39(26)17-21)24-9-5-8-22(12-24)27(23-13-30(2,41)14-23)28-35-34-19-36(28)4/h11,17-18,20,22-24,27-28,34-35,41H,5-10,12-16,19H2,1-4H3
InChIKeyMNMCNKCZQMBAFO-UHFFFAOYSA-N
XLogP4.28
TPSA77.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.76
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one (CID 178155807) is 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one is CC1CCCN(Cc2cc(C(C)(F)F)c3cn(C4CCCC(C(C5CC(C)(O)C5)C5NNCN5C)C4)c(=O)n3c2)C1.
What is the InChIKey of 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one?
The InChIKey is MNMCNKCZQMBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2N6O2/c1-20-7-6-10-37(15-20)16-21-11-25(31(3,32)33)26-18-38(29(40)39(26)17-21)24-9-5-8-22(12-24)27(23-13-30(2,41)14-23)28-35-34-19-36(28)4/h11,17-18,20,22-24,27-28,34-35,41H,5-10,12-16,19H2,1-4H3.
What are the key properties of 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one?
8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one has a molecular weight of 574.76 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).