4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C26H22ClF3N2O6 — CID 134262031

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCOc1cc(C(CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(OC(F)F)ccc(Cl)c1F
InChIInChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
InChIKeyOUALKAWDVQPBGH-UHFFFAOYSA-N
MW550.92 g/mol
LogP5.61
Rot. Bonds10

About 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 134262031) has the molecular formula C26H22ClF3N2O6 and a molecular weight of 550.92 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID134262031
Molecular FormulaC26H22ClF3N2O6
Molecular Weight550.92 g/mol
Exact Mass550.11
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCOc1cc(C(CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(OC(F)F)ccc(Cl)c1F
InChIInChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
InChIKeyOUALKAWDVQPBGH-UHFFFAOYSA-N
XLogP5.61
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 134262031) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is COc1cc(C(CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(OC(F)F)ccc(Cl)c1F.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is OUALKAWDVQPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 550.92 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134262031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).