4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid

C26H20ClF5N2O4 — CID 134261907

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2C(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H20ClF5N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(34(38)11-13)18(10-14-9-17(14)24(31)32)25(35)33-15-4-1-12(2-5-15)26(36)37/h1-8,11,14,17-18,23-24H,9-10H2,(H,33,35)(H,36,37)
InChIKeyCIBAUUPUKBYRIO-UHFFFAOYSA-N
MW554.90 g/mol
LogP6.43
Rot. Bonds9

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid (PubChem CID 134261907) has the molecular formula C26H20ClF5N2O4 and a molecular weight of 554.90 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
PubChem CID134261907
Molecular FormulaC26H20ClF5N2O4
Molecular Weight554.90 g/mol
Exact Mass554.10
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2C(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H20ClF5N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(34(38)11-13)18(10-14-9-17(14)24(31)32)25(35)33-15-4-1-12(2-5-15)26(36)37/h1-8,11,14,17-18,23-24H,9-10H2,(H,33,35)(H,36,37)
InChIKeyCIBAUUPUKBYRIO-UHFFFAOYSA-N
XLogP6.43
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid (CID 134261907) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2C(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
The InChIKey is CIBAUUPUKBYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(34(38)11-13)18(10-14-9-17(14)24(31)32)25(35)33-15-4-1-12(2-5-15)26(36)37/h1-8,11,14,17-18,23-24H,9-10H2,(H,33,35)(H,36,37).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid has a molecular weight of 554.90 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(difluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).