4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

C25H19ClFN7O4 — CID 59402099

About 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (PubChem CID 59402099) has the molecular formula C25H19ClFN7O4 and a molecular weight of 535.92 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
• PubChem CID: 59402099
• Molecular Formula: C25H19ClFN7O4
• Molecular Weight: 535.92 g/mol
• Exact Mass: 535.12
• IUPAC Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
• SMILES: O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H19ClFN7O4/c26-19-8-9-21(34-14-29-32-33-34)18(23(19)27)7-10-22(35)31-20(12-15-2-1-11-28-13-15)24(36)30-17-5-3-16(4-6-17)25(37)38/h1-11,13-14,20H,12H2,(H,30,36)(H,31,35)(H,37,38)/b10-7+/t20-/m0/s1
• InChIKey: ZAMKWMIIITYLTK-OSICKASQSA-N
• XLogP: 2.93
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.92
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid (CID 59402099) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?

The InChIKey is ZAMKWMIIITYLTK-OSICKASQSA-N. The full InChI is InChI=1S/C25H19ClFN7O4/c26-19-8-9-21(34-14-29-32-33-34)18(23(19)27)7-10-22(35)31-20(12-15-2-1-11-28-13-15)24(36)30-17-5-3-16(4-6-17)25(37)38/h1-11,13-14,20H,12H2,(H,30,36)(H,31,35)(H,37,38)/b10-7+/t20-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid?

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid has a molecular weight of 535.92 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 59402099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).