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

C28H37F3N6O — CID 167186540

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C28H37F3N6O/c1-18-6-5-11-35(18)14-19-12-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-10-4-9-21(13-22)25(20-7-3-8-20)26-33-32-17-34(26)2/h12,15-18,20-22,25H,3-11,13-14H2,1-2H3/t18-,21?,22?,25-/m0/s1
InChIKeyVYLNDNAMFGZBAD-VODJVRFHSA-N
MW530.64 g/mol
LogP5.55
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186540) has the molecular formula C28H37F3N6O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186540
Molecular FormulaC28H37F3N6O
Molecular Weight530.64 g/mol
Exact Mass530.30
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C28H37F3N6O/c1-18-6-5-11-35(18)14-19-12-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-10-4-9-21(13-22)25(20-7-3-8-20)26-33-32-17-34(26)2/h12,15-18,20-22,25H,3-11,13-14H2,1-2H3/t18-,21?,22?,25-/m0/s1
InChIKeyVYLNDNAMFGZBAD-VODJVRFHSA-N
XLogP5.55
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186540) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is VYLNDNAMFGZBAD-VODJVRFHSA-N. The full InChI is InChI=1S/C28H37F3N6O/c1-18-6-5-11-35(18)14-19-12-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-10-4-9-21(13-22)25(20-7-3-8-20)26-33-32-17-34(26)2/h12,15-18,20-22,25H,3-11,13-14H2,1-2H3/t18-,21?,22?,25-/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpyrrolidin-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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 530.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).