[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid

C26H19FN4O4 — CID 22317285

IUPAC[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-c2cnccn2)c1
InChIInChI=1S/C26H19FN4O4/c27-20-7-2-1-6-19(20)16-8-9-21(31-26(34)35)22(13-16)30-25(33)14-24(32)18-5-3-4-17(12-18)23-15-28-10-11-29-23/h1-13,15,31H,14H2,(H,30,33)(H,34,35)
InChIKeyHCQQGFONWYKPMT-UHFFFAOYSA-N
MW470.46 g/mol
LogP5.25
Rot. Bonds7

About [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid

[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid (PubChem CID 22317285) has the molecular formula C26H19FN4O4 and a molecular weight of 470.46 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
PubChem CID22317285
Molecular FormulaC26H19FN4O4
Molecular Weight470.46 g/mol
Exact Mass470.14
IUPAC Name[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-c2cnccn2)c1
InChIInChI=1S/C26H19FN4O4/c27-20-7-2-1-6-19(20)16-8-9-21(31-26(34)35)22(13-16)30-25(33)14-24(32)18-5-3-4-17(12-18)23-15-28-10-11-29-23/h1-13,15,31H,14H2,(H,30,33)(H,34,35)
InChIKeyHCQQGFONWYKPMT-UHFFFAOYSA-N
XLogP5.25
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid (CID 22317285) is [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-c2cnccn2)c1.
What is the InChIKey of [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The InChIKey is HCQQGFONWYKPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O4/c27-20-7-2-1-6-19(20)16-8-9-21(31-26(34)35)22(13-16)30-25(33)14-24(32)18-5-3-4-17(12-18)23-15-28-10-11-29-23/h1-13,15,31H,14H2,(H,30,33)(H,34,35).
What are the key properties of [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid has a molecular weight of 470.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22317285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).