2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one

C28H33F3N7O+ — CID 171902328

IUPAC2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one
SMILESCC1CC(c2cccc(-n3[nH+]c4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/p+1/t18-,19?,27?/m0/s1
InChIKeyMIDJBXBDZRDWNR-SIYOEGHHSA-O
MW540.61 g/mol
LogP4.00
Rot. Bonds5

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one (PubChem CID 171902328) has the molecular formula C28H33F3N7O+ and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one
PubChem CID171902328
Molecular FormulaC28H33F3N7O+
Molecular Weight540.61 g/mol
Exact Mass540.27
IUPAC Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one
SMILESCC1CC(c2cccc(-n3[nH+]c4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/p+1/t18-,19?,27?/m0/s1
InChIKeyMIDJBXBDZRDWNR-SIYOEGHHSA-O
XLogP4.00
TPSA74.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one with MolForge

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Related Compounds

1-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 177382141
6-(5-Azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079213
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 171902329
2-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177377711
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 177382109
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510603
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510839
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139558098
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-methyl-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 153607851
3-[3-[6-[(4,4-Difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 166078750
2-[3-[(R)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078751
2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078759

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one?
The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one (CID 171902328) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one.
What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one?
The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one is CC1CC(c2cccc(-n3[nH+]c4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one?
The InChIKey is MIDJBXBDZRDWNR-SIYOEGHHSA-O. The full InChI is InChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/p+1/t18-,19?,27?/m0/s1.
What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one?
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one has a molecular weight of 540.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one is sourced from PubChem (CID 171902328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).