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

C25H22ClFN8O4 — CID 59401961

IUPAC4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H22ClFN8O4/c1-2-34-12-11-17(31-34)13-20(24(37)29-16-5-3-15(4-6-16)25(38)39)30-22(36)10-7-18-21(35-14-28-32-33-35)9-8-19(26)23(18)27/h3-12,14,20H,2,13H2,1H3,(H,29,37)(H,30,36)(H,38,39)/b10-7+/t20-/m0/s1
InChIKeyGCHWMPRLKPQROP-OSICKASQSA-N
MW552.95 g/mol
LogP2.75
Rot. Bonds10

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

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 59401961) has the molecular formula C25H22ClFN8O4 and a molecular weight of 552.95 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-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid
PubChem CID59401961
Molecular FormulaC25H22ClFN8O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC Name4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H22ClFN8O4/c1-2-34-12-11-17(31-34)13-20(24(37)29-16-5-3-15(4-6-16)25(38)39)30-22(36)10-7-18-21(35-14-28-32-33-35)9-8-19(26)23(18)27/h3-12,14,20H,2,13H2,1H3,(H,29,37)(H,30,36)(H,38,39)/b10-7+/t20-/m0/s1
InChIKeyGCHWMPRLKPQROP-OSICKASQSA-N
XLogP2.75
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(1-ethylpyrazol-3-yl)propanoyl]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-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 59401961) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]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-(1-ethylpyrazol-3-yl)propanoyl]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-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid is CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is GCHWMPRLKPQROP-OSICKASQSA-N. The full InChI is InChI=1S/C25H22ClFN8O4/c1-2-34-12-11-17(31-34)13-20(24(37)29-16-5-3-15(4-6-16)25(38)39)30-22(36)10-7-18-21(35-14-28-32-33-35)9-8-19(26)23(18)27/h3-12,14,20H,2,13H2,1H3,(H,29,37)(H,30,36)(H,38,39)/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-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 552.95 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1-ethylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 59401961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).