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

C25H19ClFN7O4 — CID 59402017

IUPAC6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C25H19ClFN7O4/c26-18-8-9-20(34-14-29-32-33-34)17(23(18)27)7-11-22(35)30-19(12-15-4-2-1-3-5-15)24(36)31-21-10-6-16(13-28-21)25(37)38/h1-11,13-14,19H,12H2,(H,30,35)(H,37,38)(H,28,31,36)/b11-7+/t19-/m0/s1
InChIKeyNIQXQLBTGNALFN-SSVWKNEZSA-N
MW535.92 g/mol
LogP2.93
Rot. Bonds9

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

6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59402017) has the molecular formula C25H19ClFN7O4 and a molecular weight of 535.92 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-phenylpropanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
PubChem CID59402017
Molecular FormulaC25H19ClFN7O4
Molecular Weight535.92 g/mol
Exact Mass535.12
IUPAC Name6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C25H19ClFN7O4/c26-18-8-9-20(34-14-29-32-33-34)17(23(18)27)7-11-22(35)30-19(12-15-4-2-1-3-5-15)24(36)31-21-10-6-16(13-28-21)25(37)38/h1-11,13-14,19H,12H2,(H,30,35)(H,37,38)(H,28,31,36)/b11-7+/t19-/m0/s1
InChIKeyNIQXQLBTGNALFN-SSVWKNEZSA-N
XLogP2.93
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.92
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylpropanoyl]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-phenylpropanoyl]amino]pyridine-3-carboxylic acid (CID 59402017) is 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]pyridine-3-carboxylic acid is O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is NIQXQLBTGNALFN-SSVWKNEZSA-N. The full InChI is InChI=1S/C25H19ClFN7O4/c26-18-8-9-20(34-14-29-32-33-34)17(23(18)27)7-11-22(35)30-19(12-15-4-2-1-3-5-15)24(36)31-21-10-6-16(13-28-21)25(37)38/h1-11,13-14,19H,12H2,(H,30,35)(H,37,38)(H,28,31,36)/b11-7+/t19-/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-phenylpropanoyl]amino]pyridine-3-carboxylic acid?
6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic 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 6-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59402017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).