2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C26H22F3N7O — CID 166078976

IUPAC2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cc(-c2cncnc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C26H22F3N7O/c1-34-15-32-33-24(34)23(16-4-2-5-16)18-8-17(19-11-30-14-31-12-19)9-20(10-18)36-13-22-21(26(27,28)29)6-3-7-35(22)25(36)37/h3,6-16,23H,2,4-5H2,1H3
InChIKeyUUEDNWATQYIQMH-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.63
Rot. Bonds5

About 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166078976) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166078976
Molecular FormulaC26H22F3N7O
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC Name2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cc(-c2cncnc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C26H22F3N7O/c1-34-15-32-33-24(34)23(16-4-2-5-16)18-8-17(19-11-30-14-31-12-19)9-20(10-18)36-13-22-21(26(27,28)29)6-3-7-35(22)25(36)37/h3,6-16,23H,2,4-5H2,1H3
InChIKeyUUEDNWATQYIQMH-UHFFFAOYSA-N
XLogP4.63
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-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-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166078976) is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1C(c1cc(-c2cncnc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is UUEDNWATQYIQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-34-15-32-33-24(34)23(16-4-2-5-16)18-8-17(19-11-30-14-31-12-19)9-20(10-18)36-13-22-21(26(27,28)29)6-3-7-35(22)25(36)37/h3,6-16,23H,2,4-5H2,1H3.
What are the key properties of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 505.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-5-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166078976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).