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

C26H21ClF4N2O4 — CID 134261948

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
InChIKeyNJNGYXSQUSGZGO-UHFFFAOYSA-N
MW536.91 g/mol
LogP6.13
Rot. Bonds9

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid (PubChem CID 134261948) has the molecular formula C26H21ClF4N2O4 and a molecular weight of 536.91 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)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-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
PubChem CID134261948
Molecular FormulaC26H21ClF4N2O4
Molecular Weight536.91 g/mol
Exact Mass536.11
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
InChIKeyNJNGYXSQUSGZGO-UHFFFAOYSA-N
XLogP6.13
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 56.13
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-(fluoromethyl)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-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid (CID 134261948) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2CF)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-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
The InChIKey is NJNGYXSQUSGZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-[2-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid has a molecular weight of 536.91 g/mol, XLogP of 6.13, 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-(fluoromethyl)cyclopropyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).