6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid

C24H23ClFN9O3 — CID 68735521

About 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid

6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid (PubChem CID 68735521) has the molecular formula C24H23ClFN9O3 and a molecular weight of 539.96 g/mol. Its IUPAC name is 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 68735521
• Molecular Formula: C24H23ClFN9O3
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.16
• IUPAC Name: 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid
• SMILES: CCn1ccc(CC(CNc2ccc(C(=O)O)cn2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)n1
• InChI: InChI=1S/C24H23ClFN9O3/c1-2-34-10-9-16(31-34)11-17(13-28-21-7-3-15(12-27-21)24(37)38)30-22(36)8-4-18-20(35-14-29-32-33-35)6-5-19(25)23(18)26/h3-10,12,14,17H,2,11,13H2,1H3,(H,27,28)(H,30,36)(H,37,38)/b8-4+
• InChIKey: KGNILFCKNABBNS-XBXARRHUSA-N
• XLogP: 2.62
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid (CID 68735521) is 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid is CCn1ccc(CC(CNc2ccc(C(=O)O)cn2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)n1.

What is the InChIKey of 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid?

The InChIKey is KGNILFCKNABBNS-XBXARRHUSA-N. The full InChI is InChI=1S/C24H23ClFN9O3/c1-2-34-10-9-16(31-34)11-17(13-28-21-7-3-15(12-27-21)24(37)38)30-22(36)8-4-18-20(35-14-29-32-33-35)6-5-19(25)23(18)26/h3-10,12,14,17H,2,11,13H2,1H3,(H,27,28)(H,30,36)(H,37,38)/b8-4+.

What are the key properties of 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid?

6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid has a molecular weight of 539.96 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68735521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).