potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide

C31H28F3KN4O — CID 144505296

About potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide

potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide (PubChem CID 144505296) has the molecular formula C31H28F3KN4O and a molecular weight of 568.68 g/mol. Its IUPAC name is potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide.

Molecular Properties

• Compound Name: potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide
• PubChem CID: 144505296
• Molecular Formula: C31H28F3KN4O
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.19
• IUPAC Name: potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide
• SMILES: [K+].[NH-]c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F
• InChI: InChI=1S/C31H28F3N4O.K/c32-23-14-21(15-24(33)18-23)16-28(30-25(8-4-12-36-30)22-10-11-26(34)27(35)17-22)37-31(39)29-9-5-13-38(29)19-20-6-2-1-3-7-20;/h1-4,6-8,10-12,14-15,17-18,28-29,35H,5,9,13,16,19H2,(H,37,39);/q-1;+1
• InChIKey: CRIDADNVVYUXAM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 69.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide?

The IUPAC name of potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide (CID 144505296) is potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide.

What is the SMILES notation for potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide?

The canonical SMILES for potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide is [K+].[NH-]c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.

What is the InChIKey of potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide?

The InChIKey is CRIDADNVVYUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N4O.K/c32-23-14-21(15-24(33)18-23)16-28(30-25(8-4-12-36-30)22-10-11-26(34)27(35)17-22)37-31(39)29-9-5-13-38(29)19-20-6-2-1-3-7-20;/h1-4,6-8,10-12,14-15,17-18,28-29,35H,5,9,13,16,19H2,(H,37,39);/q-1;+1.

What are the key properties of potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide?

potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide has a molecular weight of 568.68 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [5-[2-[1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorophenyl]azanide is sourced from PubChem (CID 144505296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).