6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C33H44F5N6O+ — CID 171510519

IUPAC6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCC[N+]1(C)CNNC1[C@H](F)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1
InChIInChI=1S/C33H44F5N6O/c1-4-5-6-7-15-44(3)22-39-40-29(44)28(34)31(2,35)24-9-8-10-25(17-24)42-20-27-26(33(36,37)38)16-23(19-43(27)30(42)45)18-41-14-13-32(21-41)11-12-32/h8-10,16-17,19-20,28-29,39-40H,4-7,11-15,18,21-22H2,1-3H3/q+1/t28-,29?,31+,44?/m0/s1
InChIKeyBIUQYADKDDGNEY-ZQSFWTAUSA-N
MW635.75 g/mol
LogP6.04
Rot. Bonds11

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171510519) has the molecular formula C33H44F5N6O+ and a molecular weight of 635.75 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171510519
Molecular FormulaC33H44F5N6O+
Molecular Weight635.75 g/mol
Exact Mass635.35
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCC[N+]1(C)CNNC1[C@H](F)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1
InChIInChI=1S/C33H44F5N6O/c1-4-5-6-7-15-44(3)22-39-40-29(44)28(34)31(2,35)24-9-8-10-25(17-24)42-20-27-26(33(36,37)38)16-23(19-43(27)30(42)45)18-41-14-13-32(21-41)11-12-32/h8-10,16-17,19-20,28-29,39-40H,4-7,11-15,18,21-22H2,1-3H3/q+1/t28-,29?,31+,44?/m0/s1
InChIKeyBIUQYADKDDGNEY-ZQSFWTAUSA-N
XLogP6.04
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Related Compounds

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1R,2S)-1-(4-cyclopentyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)-1,2-difluoropropan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510539
(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide
CID 174320401
6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one
CID 178155854
6-(5-azaspiro[2.3]hexan-5-ylmethyl)-2-[3-[cyclobutyl-(4-methyl-5,6-dihydro-4H-diazepin-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167186513
6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510482
2-[3-[(2R)-2,3-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)butan-2-yl]phenyl]-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155724
2-[3-[(R)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080123
6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079866
CID 166080319
CID 166080319
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080412
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(2-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079153
3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
CID 166079383

Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171510519) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CCCCCC[N+]1(C)CNNC1[C@H](F)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1.
What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is BIUQYADKDDGNEY-ZQSFWTAUSA-N. The full InChI is InChI=1S/C33H44F5N6O/c1-4-5-6-7-15-44(3)22-39-40-29(44)28(34)31(2,35)24-9-8-10-25(17-24)42-20-27-26(33(36,37)38)16-23(19-43(27)30(42)45)18-41-14-13-32(21-41)11-12-32/h8-10,16-17,19-20,28-29,39-40H,4-7,11-15,18,21-22H2,1-3H3/q+1/t28-,29?,31+,44?/m0/s1.
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 635.75 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171510519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).