tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate

C31H35F3N6O4 — CID 171753466

About tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 171753466) has the molecular formula C31H35F3N6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 171753466
• Molecular Formula: C31H35F3N6O4
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.27
• IUPAC Name: tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4c3=O)c2)COC1
• InChI: InChI=1S/C31H35F3N6O4/c1-29(2,3)44-28(42)38-10-8-20(9-11-38)21-12-24(31(32,33)34)25-16-39(27(41)40(25)15-21)23-7-5-6-22(13-23)30(17-43-18-30)14-26-36-35-19-37(26)4/h5-7,12-13,15-16,19-20H,8-11,14,17-18H2,1-4H3
• InChIKey: RZRAAQJYYXIDOJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate (CID 171753466) is tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate is Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4c3=O)c2)COC1.

What is the InChIKey of tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is RZRAAQJYYXIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-29(2,3)44-28(42)38-10-8-20(9-11-38)21-12-24(31(32,33)34)25-16-39(27(41)40(25)15-21)23-7-5-6-22(13-23)30(17-43-18-30)14-26-36-35-19-37(26)4/h5-7,12-13,15-16,19-20H,8-11,14,17-18H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 612.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171753466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).