2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide

C32H33F4N7O3S — CID 123541305

About 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide

2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide (PubChem CID 123541305) has the molecular formula C32H33F4N7O3S and a molecular weight of 671.72 g/mol. Its IUPAC name is 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
• PubChem CID: 123541305
• Molecular Formula: C32H33F4N7O3S
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.23
• IUPAC Name: 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
• SMILES: Nc1ccc(S(=O)(=O)N2CCNCC2CCCc2c(F)cncc2NC(=O)C(N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)cn1
• InChI: InChI=1S/C32H33F4N7O3S/c33-21-6-4-19(5-7-21)30(20-12-22(34)14-23(35)13-20)31(38)32(44)42-28-18-40-17-27(36)26(28)3-1-2-24-15-39-10-11-43(24)47(45,46)25-8-9-29(37)41-16-25/h4-9,12-14,16-18,24,30-31,39H,1-3,10-11,15,38H2,(H2,37,41)(H,42,44)
• InChIKey: XVLFFMWXIZDEKD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 156.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide?

The IUPAC name of 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide (CID 123541305) is 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide?

The canonical SMILES for 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide is Nc1ccc(S(=O)(=O)N2CCNCC2CCCc2c(F)cncc2NC(=O)C(N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)cn1.

What is the InChIKey of 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide?

The InChIKey is XVLFFMWXIZDEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N7O3S/c33-21-6-4-19(5-7-21)30(20-12-22(34)14-23(35)13-20)31(38)32(44)42-28-18-40-17-27(36)26(28)3-1-2-24-15-39-10-11-43(24)47(45,46)25-8-9-29(37)41-16-25/h4-9,12-14,16-18,24,30-31,39H,1-3,10-11,15,38H2,(H2,37,41)(H,42,44).

What are the key properties of 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide?

2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide has a molecular weight of 671.72 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123541305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).