2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H30F3N7OS — CID 166079295

IUPAC2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1)N(C)Cc1cncs1
InChIInChI=1S/C29H30F3N7OS/c1-18(36(2)14-23-12-33-17-41-23)21-11-24(29(30,31)32)25-15-38(28(40)39(25)13-21)22-9-5-8-20(10-22)26(19-6-4-7-19)27-35-34-16-37(27)3/h5,8-13,15-19,26H,4,6-7,14H2,1-3H3/t18-,26+/m0/s1
InChIKeyJRDULKTZZUJBGA-HFJWLAOPSA-N
MW581.67 g/mol
LogP5.82
Rot. Bonds8

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079295) has the molecular formula C29H30F3N7OS and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079295
Molecular FormulaC29H30F3N7OS
Molecular Weight581.67 g/mol
Exact Mass581.22
IUPAC Name2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1)N(C)Cc1cncs1
InChIInChI=1S/C29H30F3N7OS/c1-18(36(2)14-23-12-33-17-41-23)21-11-24(29(30,31)32)25-15-38(28(40)39(25)13-21)22-9-5-8-20(10-22)26(19-6-4-7-19)27-35-34-16-37(27)3/h5,8-13,15-19,26H,4,6-7,14H2,1-3H3/t18-,26+/m0/s1
InChIKeyJRDULKTZZUJBGA-HFJWLAOPSA-N
XLogP5.82
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-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-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079295) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H](c1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1)N(C)Cc1cncs1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is JRDULKTZZUJBGA-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H30F3N7OS/c1-18(36(2)14-23-12-33-17-41-23)21-11-24(29(30,31)32)25-15-38(28(40)39(25)13-21)22-9-5-8-20(10-22)26(19-6-4-7-19)27-35-34-16-37(27)3/h5,8-13,15-19,26H,4,6-7,14H2,1-3H3/t18-,26+/m0/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 581.67 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(1S)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).