1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide

C33H31F3N4O2 — CID 123401944

About 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide

1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 123401944) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 123401944
• Molecular Formula: C33H31F3N4O2
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.24
• IUPAC Name: 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)c1cc(-c2cccnc2C(CC2=CC(F)=CC(F)=CC2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F
• InChI: InChI=1S/C33H31F3N4O2/c34-24-12-10-22(16-25(35)19-24)17-29(39-33(42)30-9-5-15-40(30)20-21-6-2-1-3-7-21)31-26(8-4-14-38-31)23-11-13-28(36)27(18-23)32(37)41/h1-4,6-8,11-14,16,18-19,29-30H,5,9-10,15,17,20H2,(H2,37,41)(H,39,42)
• InChIKey: XDYHWOOTSYHWPA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 123401944) is 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide is NC(=O)c1cc(-c2cccnc2C(CC2=CC(F)=CC(F)=CC2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.

What is the InChIKey of 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XDYHWOOTSYHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c34-24-12-10-22(16-25(35)19-24)17-29(39-33(42)30-9-5-15-40(30)20-21-6-2-1-3-7-21)31-26(8-4-14-38-31)23-11-13-28(36)27(18-23)32(37)41/h1-4,6-8,11-14,16,18-19,29-30H,5,9-10,15,17,20H2,(H2,37,41)(H,39,42).

What are the key properties of 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide?

1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohepta-1,3,5-trien-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123401944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).