2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H32F5N6O+ — CID 178155593

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[N+]1=CN=NC1[C@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H32F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25-26H,3-9,14H2,1-2H3/q+1/t25-,26?/m0/s1
InChIKeyKVZQMQMTUZCBJW-PMCHYTPCSA-N
MW575.61 g/mol
LogP5.92
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155593) has the molecular formula C29H32F5N6O+ and a molecular weight of 575.61 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID178155593
Molecular FormulaC29H32F5N6O+
Molecular Weight575.61 g/mol
Exact Mass575.26
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[N+]1=CN=NC1[C@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H32F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25-26H,3-9,14H2,1-2H3/q+1/t25-,26?/m0/s1
InChIKeyKVZQMQMTUZCBJW-PMCHYTPCSA-N
XLogP5.92
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-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-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155593) is 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[N+]1=CN=NC1[C@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KVZQMQMTUZCBJW-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H32F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25-26H,3-9,14H2,1-2H3/q+1/t25-,26?/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 575.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]-5-fluorophenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).