tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate

C31H38F3N7O3 — CID 171753287

About tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate

tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate (PubChem CID 171753287) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate
• PubChem CID: 171753287
• Molecular Formula: C31H38F3N7O3
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.30
• IUPAC Name: tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate
• SMILES: Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CNCCCNC(=O)OC(C)(C)C)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C31H38F3N7O3/c1-30(2,3)44-28(42)36-13-7-12-35-16-20-14-24(31(32,33)34)25-18-40(29(43)41(25)17-20)23-11-6-10-22(15-23)26(21-8-5-9-21)27-38-37-19-39(27)4/h6,10-11,14-15,17-19,21,26,35H,5,7-9,12-13,16H2,1-4H3,(H,36,42)/t26-/m1/s1
• InChIKey: OSTCRBBGFLEQLU-AREMUKBSSA-N
• XLogP: 5.17
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate (CID 171753287) is tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate is Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CNCCCNC(=O)OC(C)(C)C)cn3c2=O)c1)C1CCC1.

What is the InChIKey of tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate?

The InChIKey is OSTCRBBGFLEQLU-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c1-30(2,3)44-28(42)36-13-7-12-35-16-20-14-24(31(32,33)34)25-18-40(29(43)41(25)17-20)23-11-6-10-22(15-23)26(21-8-5-9-21)27-38-37-19-39(27)4/h6,10-11,14-15,17-19,21,26,35H,5,7-9,12-13,16H2,1-4H3,(H,36,42)/t26-/m1/s1.

What are the key properties of tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate?

tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate has a molecular weight of 613.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 171753287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).