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

C32H40F5N6O+ — CID 171510539

IUPAC6-(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
SMILESC[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)[C@H](F)C1NNC[N+]1(C)C1CCCC1
InChIInChI=1S/C32H40F5N6O/c1-30(34,27(33)28-39-38-20-43(28,2)24-8-3-4-9-24)22-6-5-7-23(15-22)41-18-26-25(32(35,36)37)14-21(17-42(26)29(41)44)16-40-13-12-31(19-40)10-11-31/h5-7,14-15,17-18,24,27-28,38-39H,3-4,8-13,16,19-20H2,1-2H3/q+1/t27-,28?,30+,43?/m1/s1
InChIKeyCCKNZEDWEJSQHF-ADVVXLALSA-N
MW619.70 g/mol
LogP5.40
Rot. Bonds7

About 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

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 (PubChem CID 171510539) has the molecular formula C32H40F5N6O+ and a molecular weight of 619.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171510539
Molecular FormulaC32H40F5N6O+
Molecular Weight619.70 g/mol
Exact Mass619.32
IUPAC Name6-(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
SMILESC[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)[C@H](F)C1NNC[N+]1(C)C1CCCC1
InChIInChI=1S/C32H40F5N6O/c1-30(34,27(33)28-39-38-20-43(28,2)24-8-3-4-9-24)22-6-5-7-23(15-22)41-18-26-25(32(35,36)37)14-21(17-42(26)29(41)44)16-40-13-12-31(19-40)10-11-31/h5-7,14-15,17-18,24,27-28,38-39H,3-4,8-13,16,19-20H2,1-2H3/q+1/t27-,28?,30+,43?/m1/s1
InChIKeyCCKNZEDWEJSQHF-ADVVXLALSA-N
XLogP5.40
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)[C@H](F)C1NNC[N+]1(C)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is CCKNZEDWEJSQHF-ADVVXLALSA-N. The full InChI is InChI=1S/C32H40F5N6O/c1-30(34,27(33)28-39-38-20-43(28,2)24-8-3-4-9-24)22-6-5-7-23(15-22)41-18-26-25(32(35,36)37)14-21(17-42(26)29(41)44)16-40-13-12-31(19-40)10-11-31/h5-7,14-15,17-18,24,27-28,38-39H,3-4,8-13,16,19-20H2,1-2H3/q+1/t27-,28?,30+,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.70 g/mol, XLogP of 5.40, 7 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-[(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 is sourced from PubChem (CID 171510539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).