tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C29H32F3N5O4 — CID 171628219

About tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 171628219) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 171628219
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C29H32F3N5O4/c1-28(2,3)41-27(40)37-16-29(31,32)13-23(37)25(38)34-22-15-35(11-9-20(22)18-6-4-7-19(30)12-18)26(39)21-8-5-10-36-17-33-14-24(21)36/h4-8,10,12,14,17,20,22-23H,9,11,13,15-16H2,1-3H3,(H,34,38)/t20-,22+,23+/m0/s1
• InChIKey: SLQXUSWTIWJBDI-MDNUFGMLSA-N
• XLogP: 4.23
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 171628219) is tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cccc(F)c1.

What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SLQXUSWTIWJBDI-MDNUFGMLSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-28(2,3)41-27(40)37-16-29(31,32)13-23(37)25(38)34-22-15-35(11-9-20(22)18-6-4-7-19(30)12-18)26(39)21-8-5-10-36-17-33-14-24(21)36/h4-8,10,12,14,17,20,22-23H,9,11,13,15-16H2,1-3H3,(H,34,38)/t20-,22+,23+/m0/s1.

What are the key properties of tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 571.60 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4,4-difluoro-2-[[(3S,4S)-4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171628219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).