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

C25H21F3N6OS — CID 166079534

IUPAC2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cc(-c2cnsc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C25H21F3N6OS/c1-32-14-29-31-23(32)22(15-4-2-5-15)17-8-16(18-11-30-36-13-18)9-19(10-17)34-12-21-20(25(26,27)28)6-3-7-33(21)24(34)35/h3,6-15,22H,2,4-5H2,1H3
InChIKeyRJMKEXRQOKNUFH-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.29
Rot. Bonds5

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

2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079534) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-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-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079534
Molecular FormulaC25H21F3N6OS
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cc(-c2cnsc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C25H21F3N6OS/c1-32-14-29-31-23(32)22(15-4-2-5-15)17-8-16(18-11-30-36-13-18)9-19(10-17)34-12-21-20(25(26,27)28)6-3-7-33(21)24(34)35/h3,6-15,22H,2,4-5H2,1H3
InChIKeyRJMKEXRQOKNUFH-UHFFFAOYSA-N
XLogP5.29
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-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-(1,2-thiazol-4-yl)phenyl]-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-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079534) is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-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-(1,2-thiazol-4-yl)phenyl]-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-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1C(c1cc(-c2cnsc2)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-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is RJMKEXRQOKNUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-32-14-29-31-23(32)22(15-4-2-5-15)17-8-16(18-11-30-36-13-18)9-19(10-17)34-12-21-20(25(26,27)28)6-3-7-33(21)24(34)35/h3,6-15,22H,2,4-5H2,1H3.
What are the key properties of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 510.55 g/mol, XLogP of 5.29, 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-(1,2-thiazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).