methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate

C29H38F3N7O3 — CID 166079323

IUPACmethyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1
InChIInChI=1S/C29H38F3N7O3/c1-35-18-33-34-26(35)25(20-5-3-6-20)21-7-4-8-22(14-21)38-17-24-23(29(30,31)32)13-19(16-39(24)27(38)40)15-36-9-11-37(12-10-36)28(41)42-2/h13,16-18,20-22,25H,3-12,14-15H2,1-2H3/t21?,22?,25-/m0/s1
InChIKeyLZSLMWWNHYMXRP-OWWUNANSSA-N
MW589.66 g/mol
LogP4.45
Rot. Bonds6

About methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate

methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 166079323) has the molecular formula C29H38F3N7O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate
PubChem CID166079323
Molecular FormulaC29H38F3N7O3
Molecular Weight589.66 g/mol
Exact Mass589.30
IUPAC Namemethyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1
InChIInChI=1S/C29H38F3N7O3/c1-35-18-33-34-26(35)25(20-5-3-6-20)21-7-4-8-22(14-21)38-17-24-23(29(30,31)32)13-19(16-39(24)27(38)40)15-36-9-11-37(12-10-36)28(41)42-2/h13,16-18,20-22,25H,3-12,14-15H2,1-2H3/t21?,22?,25-/m0/s1
InChIKeyLZSLMWWNHYMXRP-OWWUNANSSA-N
XLogP4.45
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate (CID 166079323) is methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1.
What is the InChIKey of methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LZSLMWWNHYMXRP-OWWUNANSSA-N. The full InChI is InChI=1S/C29H38F3N7O3/c1-35-18-33-34-26(35)25(20-5-3-6-20)21-7-4-8-22(14-21)38-17-24-23(29(30,31)32)13-19(16-39(24)27(38)40)15-36-9-11-37(12-10-36)28(41)42-2/h13,16-18,20-22,25H,3-12,14-15H2,1-2H3/t21?,22?,25-/m0/s1.
What are the key properties of methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 589.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166079323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).