6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C27H26F4N6O2 — CID 171510526

IUPAC6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC6CC5C6)cn4c3=O)c2)COC1
InChIInChI=1S/C27H26F4N6O2/c1-34-15-32-33-24(34)23(28)26(13-39-14-26)18-3-2-4-19(8-18)36-12-22-21(27(29,30)31)7-17(11-37(22)25(36)38)10-35-9-16-5-20(35)6-16/h2-4,7-8,11-12,15-16,20,23H,5-6,9-10,13-14H2,1H3/t16?,20?,23-/m1/s1
InChIKeyKSYJPFPRLFBOMJ-XXLUKPGQSA-N
MW542.54 g/mol
LogP3.81
Rot. Bonds6

About 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171510526) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171510526
Molecular FormulaC27H26F4N6O2
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Name6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC6CC5C6)cn4c3=O)c2)COC1
InChIInChI=1S/C27H26F4N6O2/c1-34-15-32-33-24(34)23(28)26(13-39-14-26)18-3-2-4-19(8-18)36-12-22-21(27(29,30)31)7-17(11-37(22)25(36)38)10-35-9-16-5-20(35)6-16/h2-4,7-8,11-12,15-16,20,23H,5-6,9-10,13-14H2,1H3/t16?,20?,23-/m1/s1
InChIKeyKSYJPFPRLFBOMJ-XXLUKPGQSA-N
XLogP3.81
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-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-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171510526) is 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CC6CC5C6)cn4c3=O)c2)COC1.
What is the InChIKey of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KSYJPFPRLFBOMJ-XXLUKPGQSA-N. The full InChI is InChI=1S/C27H26F4N6O2/c1-34-15-32-33-24(34)23(28)26(13-39-14-26)18-3-2-4-19(8-18)36-12-22-21(27(29,30)31)7-17(11-37(22)25(36)38)10-35-9-16-5-20(35)6-16/h2-4,7-8,11-12,15-16,20,23H,5-6,9-10,13-14H2,1H3/t16?,20?,23-/m1/s1.
What are the key properties of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 542.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171510526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).