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

C24H21ClFN9O4 — CID 59402003

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

6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59402003) has the molecular formula C24H21ClFN9O4 and a molecular weight of 553.94 g/mol. Its IUPAC name is 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 59402003
• Molecular Formula: C24H21ClFN9O4
• Molecular Weight: 553.94 g/mol
• Exact Mass: 553.14
• IUPAC Name: 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
• SMILES: CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)n1
• InChI: InChI=1S/C24H21ClFN9O4/c1-2-34-10-9-15(31-34)11-18(23(37)30-20-7-3-14(12-27-20)24(38)39)29-21(36)8-4-16-19(35-13-28-32-33-35)6-5-17(25)22(16)26/h3-10,12-13,18H,2,11H2,1H3,(H,29,36)(H,38,39)(H,27,30,37)/b8-4+/t18-/m0/s1
• InChIKey: ZFGSOFDPKRQHGY-PYJQOMOHSA-N
• XLogP: 2.14
• TPSA: 169.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.94
LogP ≤ 5	2.14
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-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (CID 59402003) is 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cn2)n1.

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

The InChIKey is ZFGSOFDPKRQHGY-PYJQOMOHSA-N. The full InChI is InChI=1S/C24H21ClFN9O4/c1-2-34-10-9-15(31-34)11-18(23(37)30-20-7-3-14(12-27-20)24(38)39)29-21(36)8-4-16-19(35-13-28-32-33-35)6-5-17(25)22(16)26/h3-10,12-13,18H,2,11H2,1H3,(H,29,36)(H,38,39)(H,27,30,37)/b8-4+/t18-/m0/s1.

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

6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 553.94 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59402003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).