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

C28H31F3N6O — CID 177377712

IUPAC6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1
InChIInChI=1S/C28H31F3N6O/c1-19-6-4-10-34(16-19)17-21-12-24(28(29,30)31)25-33-37(26(38)35(25)18-21)23-8-3-7-22(13-23)27(14-20(2)15-27)36-11-5-9-32-36/h3,5,7-9,11-13,18-20H,4,6,10,14-17H2,1-2H3/t19-,20?,27?/m0/s1
InChIKeyUEJHKAMQNRQSOJ-DIQZNMANSA-N
MW524.59 g/mol
LogP5.11
Rot. Bonds5

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

6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 177377712) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID177377712
Molecular FormulaC28H31F3N6O
Molecular Weight524.59 g/mol
Exact Mass524.25
IUPAC Name6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1
InChIInChI=1S/C28H31F3N6O/c1-19-6-4-10-34(16-19)17-21-12-24(28(29,30)31)25-33-37(26(38)35(25)18-21)23-8-3-7-22(13-23)27(14-20(2)15-27)36-11-5-9-32-36/h3,5,7-9,11-13,18-20H,4,6,10,14-17H2,1-2H3/t19-,20?,27?/m0/s1
InChIKeyUEJHKAMQNRQSOJ-DIQZNMANSA-N
XLogP5.11
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 177377712) is 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1.
What is the InChIKey of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UEJHKAMQNRQSOJ-DIQZNMANSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-19-6-4-10-34(16-19)17-21-12-24(28(29,30)31)25-33-37(26(38)35(25)18-21)23-8-3-7-22(13-23)27(14-20(2)15-27)36-11-5-9-32-36/h3,5,7-9,11-13,18-20H,4,6,10,14-17H2,1-2H3/t19-,20?,27?/m0/s1.
What are the key properties of 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 524.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 177377712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).