tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate

C32H35F3N4O4 — CID 123715324

About tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate

tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 123715324) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate
• PubChem CID: 123715324
• Molecular Formula: C32H35F3N4O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate
• SMILES: CCC1CCC(C(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H35F3N4O4/c1-5-22-9-11-27(39(22)31(42)43-32(2,3)4)30(41)38-26(15-18-13-20(33)17-21(34)14-18)28-23(7-6-12-37-28)19-8-10-25(35)24(16-19)29(36)40/h6-8,10,12-14,16-17,22,26-27H,5,9,11,15H2,1-4H3,(H2,36,40)(H,38,41)
• InChIKey: ALWSUWGQFWGFSB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate (CID 123715324) is tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate is CCC1CCC(C(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate?

The InChIKey is ALWSUWGQFWGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-5-22-9-11-27(39(22)31(42)43-32(2,3)4)30(41)38-26(15-18-13-20(33)17-21(34)14-18)28-23(7-6-12-37-28)19-8-10-25(35)24(16-19)29(36)40/h6-8,10,12-14,16-17,22,26-27H,5,9,11,15H2,1-4H3,(H2,36,40)(H,38,41).

What are the key properties of tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate?

tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 596.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123715324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).