6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C28H39F3N6O2 — CID 171753324

IUPAC6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H](c1cc(C(F)(F)F)c2cn(C3CCCC(C4(CC5NNCN5C)COC4)C3)c(=O)n2c1)N1CC2CC2C1
InChIInChI=1S/C28H39F3N6O2/c1-17(35-10-19-6-20(19)11-35)18-7-23(28(29,30)31)24-13-36(26(38)37(24)12-18)22-5-3-4-21(8-22)27(14-39-15-27)9-25-33-32-16-34(25)2/h7,12-13,17,19-22,25,32-33H,3-6,8-11,14-16H2,1-2H3/t17-,19?,20?,21?,22?,25?/m1/s1
InChIKeyTVUCCWAJNSOVSQ-BXGJSNLUSA-N
MW548.65 g/mol
LogP3.59
Rot. Bonds6

About 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753324) has the molecular formula C28H39F3N6O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753324
Molecular FormulaC28H39F3N6O2
Molecular Weight548.65 g/mol
Exact Mass548.31
IUPAC Name6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H](c1cc(C(F)(F)F)c2cn(C3CCCC(C4(CC5NNCN5C)COC4)C3)c(=O)n2c1)N1CC2CC2C1
InChIInChI=1S/C28H39F3N6O2/c1-17(35-10-19-6-20(19)11-35)18-7-23(28(29,30)31)24-13-36(26(38)37(24)12-18)22-5-3-4-21(8-22)27(14-39-15-27)9-25-33-32-16-34(25)2/h7,12-13,17,19-22,25,32-33H,3-6,8-11,14-16H2,1-2H3/t17-,19?,20?,21?,22?,25?/m1/s1
InChIKeyTVUCCWAJNSOVSQ-BXGJSNLUSA-N
XLogP3.59
TPSA66.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]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-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753324) is 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H](c1cc(C(F)(F)F)c2cn(C3CCCC(C4(CC5NNCN5C)COC4)C3)c(=O)n2c1)N1CC2CC2C1.
What is the InChIKey of 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is TVUCCWAJNSOVSQ-BXGJSNLUSA-N. The full InChI is InChI=1S/C28H39F3N6O2/c1-17(35-10-19-6-20(19)11-35)18-7-23(28(29,30)31)24-13-36(26(38)37(24)12-18)22-5-3-4-21(8-22)27(14-39-15-27)9-25-33-32-16-34(25)2/h7,12-13,17,19-22,25,32-33H,3-6,8-11,14-16H2,1-2H3/t17-,19?,20?,21?,22?,25?/m1/s1.
What are the key properties of 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 548.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).