2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile

C30H30F3N5OS2 — CID 166078967

IUPAC2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nc(C#N)cs5)C5CCC5)c4)c(=O)n3c2)CCC1S
InChIInChI=1S/C30H30F3N5OS2/c1-18-13-36(9-8-26(18)40)14-19-10-24(30(31,32)33)25-16-37(29(39)38(25)15-19)23-7-3-6-21(11-23)27(20-4-2-5-20)28-35-22(12-34)17-41-28/h3,6-7,10-11,15-18,20,26-27,40H,2,4-5,8-9,13-14H2,1H3/t18-,26?,27?/m1/s1
InChIKeyRAHYRECGGYLOBM-KDHHWIPNSA-N
MW597.73 g/mol
LogP6.51
Rot. Bonds6

About 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile

2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile (PubChem CID 166078967) has the molecular formula C30H30F3N5OS2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile
PubChem CID166078967
Molecular FormulaC30H30F3N5OS2
Molecular Weight597.73 g/mol
Exact Mass597.18
IUPAC Name2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nc(C#N)cs5)C5CCC5)c4)c(=O)n3c2)CCC1S
InChIInChI=1S/C30H30F3N5OS2/c1-18-13-36(9-8-26(18)40)14-19-10-24(30(31,32)33)25-16-37(29(39)38(25)15-19)23-7-3-6-21(11-23)27(20-4-2-5-20)28-35-22(12-34)17-41-28/h3,6-7,10-11,15-18,20,26-27,40H,2,4-5,8-9,13-14H2,1H3/t18-,26?,27?/m1/s1
InChIKeyRAHYRECGGYLOBM-KDHHWIPNSA-N
XLogP6.51
TPSA66.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile (CID 166078967) is 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile is C[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nc(C#N)cs5)C5CCC5)c4)c(=O)n3c2)CCC1S.
What is the InChIKey of 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is RAHYRECGGYLOBM-KDHHWIPNSA-N. The full InChI is InChI=1S/C30H30F3N5OS2/c1-18-13-36(9-8-26(18)40)14-19-10-24(30(31,32)33)25-16-37(29(39)38(25)15-19)23-7-3-6-21(11-23)27(20-4-2-5-20)28-35-22(12-34)17-41-28/h3,6-7,10-11,15-18,20,26-27,40H,2,4-5,8-9,13-14H2,1H3/t18-,26?,27?/m1/s1.
What are the key properties of 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile?
2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 597.73 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 166078967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).