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

C28H36F3N7O2 — CID 166078986

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1=O
InChIInChI=1S/C28H36F3N7O2/c1-34-9-10-36(16-24(34)39)13-18-11-22(28(29,30)31)23-15-37(27(40)38(23)14-18)21-8-4-7-20(12-21)25(19-5-3-6-19)26-33-32-17-35(26)2/h11,14-15,17,19-21,25H,3-10,12-13,16H2,1-2H3/t20?,21?,25-/m0/s1
InChIKeyXZHVLMCHKNXVAN-BAWHURIHSA-N
MW559.64 g/mol
LogP3.84
Rot. Bonds6

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166078986) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166078986
Molecular FormulaC28H36F3N7O2
Molecular Weight559.64 g/mol
Exact Mass559.29
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCN1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1=O
InChIInChI=1S/C28H36F3N7O2/c1-34-9-10-36(16-24(34)39)13-18-11-22(28(29,30)31)23-15-37(27(40)38(23)14-18)21-8-4-7-20(12-21)25(19-5-3-6-19)26-33-32-17-35(26)2/h11,14-15,17,19-21,25H,3-10,12-13,16H2,1-2H3/t20?,21?,25-/m0/s1
InChIKeyXZHVLMCHKNXVAN-BAWHURIHSA-N
XLogP3.84
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-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-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166078986) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CN1CCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CC1=O.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is XZHVLMCHKNXVAN-BAWHURIHSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-34-9-10-36(16-24(34)39)13-18-11-22(28(29,30)31)23-15-37(27(40)38(23)14-18)21-8-4-7-20(12-21)25(19-5-3-6-19)26-33-32-17-35(26)2/h11,14-15,17,19-21,25H,3-10,12-13,16H2,1-2H3/t20?,21?,25-/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 559.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166078986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).