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

C34H44F5N6O+ — CID 166080123

IUPAC2-[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
SMILESCN1CN[N+]2(CCCCCC2)C1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC(F)(F)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C34H44F5N6O/c1-41-23-40-45(15-4-2-3-5-16-45)31(41)30(25-9-6-10-25)26-11-7-12-27(18-26)43-21-29-28(34(37,38)39)17-24(20-44(29)32(43)46)19-42-14-8-13-33(35,36)22-42/h7,11-12,17-18,20-21,25,30-31,40H,2-6,8-10,13-16,19,22-23H2,1H3/q+1/t30-,31?/m1/s1
InChIKeyIEFACIPJQREVJE-PBBFAOSKSA-N
MW647.76 g/mol
LogP6.35
Rot. Bonds6

About 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

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 (PubChem CID 166080123) has the molecular formula C34H44F5N6O+ and a molecular weight of 647.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166080123
Molecular FormulaC34H44F5N6O+
Molecular Weight647.76 g/mol
Exact Mass647.35
IUPAC Name2-[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
SMILESCN1CN[N+]2(CCCCCC2)C1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC(F)(F)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C34H44F5N6O/c1-41-23-40-45(15-4-2-3-5-16-45)31(41)30(25-9-6-10-25)26-11-7-12-27(18-26)43-21-29-28(34(37,38)39)17-24(20-44(29)32(43)46)19-42-14-8-13-33(35,36)22-42/h7,11-12,17-18,20-21,25,30-31,40H,2-6,8-10,13-16,19,22-23H2,1H3/q+1/t30-,31?/m1/s1
InChIKeyIEFACIPJQREVJE-PBBFAOSKSA-N
XLogP6.35
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CN[N+]2(CCCCCC2)C1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC(F)(F)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 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?
The InChIKey is IEFACIPJQREVJE-PBBFAOSKSA-N. The full InChI is InChI=1S/C34H44F5N6O/c1-41-23-40-45(15-4-2-3-5-16-45)31(41)30(25-9-6-10-25)26-11-7-12-27(18-26)43-21-29-28(34(37,38)39)17-24(20-44(29)32(43)46)19-42-14-8-13-33(35,36)22-42/h7,11-12,17-18,20-21,25,30-31,40H,2-6,8-10,13-16,19,22-23H2,1H3/q+1/t30-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 647.76 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166080123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).