6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C32H42F3N7O2 — CID 166079629

IUPAC6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(=O)C1CC2CN(Cc3cc(C(F)(F)F)c4cn(C5CCCC([C@H](c6nncn6C)C6CCC6)C5)c(=O)n4c3)CC(C1)N2
InChIInChI=1S/C32H42F3N7O2/c1-19(43)23-10-24-15-40(16-25(11-23)37-24)13-20-9-27(32(33,34)35)28-17-41(31(44)42(28)14-20)26-8-4-7-22(12-26)29(21-5-3-6-21)30-38-36-18-39(30)2/h9,14,17-18,21-26,29,37H,3-8,10-13,15-16H2,1-2H3/t22?,23?,24?,25?,26?,29-/m1/s1
InChIKeyKXMRVMGKVHPXRL-INXFVJGZSA-N
MW613.73 g/mol
LogP4.70
Rot. Bonds7

About 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079629) has the molecular formula C32H42F3N7O2 and a molecular weight of 613.73 g/mol. Its IUPAC name is 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079629
Molecular FormulaC32H42F3N7O2
Molecular Weight613.73 g/mol
Exact Mass613.34
IUPAC Name6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(=O)C1CC2CN(Cc3cc(C(F)(F)F)c4cn(C5CCCC([C@H](c6nncn6C)C6CCC6)C5)c(=O)n4c3)CC(C1)N2
InChIInChI=1S/C32H42F3N7O2/c1-19(43)23-10-24-15-40(16-25(11-23)37-24)13-20-9-27(32(33,34)35)28-17-41(31(44)42(28)14-20)26-8-4-7-22(12-26)29(21-5-3-6-21)30-38-36-18-39(30)2/h9,14,17-18,21-26,29,37H,3-8,10-13,15-16H2,1-2H3/t22?,23?,24?,25?,26?,29-/m1/s1
InChIKeyKXMRVMGKVHPXRL-INXFVJGZSA-N
XLogP4.70
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079629) is 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC(=O)C1CC2CN(Cc3cc(C(F)(F)F)c4cn(C5CCCC([C@H](c6nncn6C)C6CCC6)C5)c(=O)n4c3)CC(C1)N2.
What is the InChIKey of 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KXMRVMGKVHPXRL-INXFVJGZSA-N. The full InChI is InChI=1S/C32H42F3N7O2/c1-19(43)23-10-24-15-40(16-25(11-23)37-24)13-20-9-27(32(33,34)35)28-17-41(31(44)42(28)14-20)26-8-4-7-22(12-26)29(21-5-3-6-21)30-38-36-18-39(30)2/h9,14,17-18,21-26,29,37H,3-8,10-13,15-16H2,1-2H3/t22?,23?,24?,25?,26?,29-/m1/s1.
What are the key properties of 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 613.73 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-acetyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).