4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid

C54H42Cl2F10N2O10 — CID 161097980

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/2C27H21ClF5NO5/c2*28-19-6-8-22(39-26(30)31)23(24(19)29)17-5-7-20(34(38)13-17)18(9-15-11-27(32,33)12-15)21(35)10-14-1-3-16(4-2-14)25(36)37/h2*1-8,13,15,18,26H,9-12H2,(H,36,37)
InChIKeyUIAVHYQTIXWDQA-UHFFFAOYSA-N
MW1139.82 g/mol
LogP12.82
Rot. Bonds20

About 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid (PubChem CID 161097980) has the molecular formula C54H42Cl2F10N2O10 and a molecular weight of 1139.82 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid
PubChem CID161097980
Molecular FormulaC54H42Cl2F10N2O10
Molecular Weight1139.82 g/mol
Exact Mass1138.21
IUPAC Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/2C27H21ClF5NO5/c2*28-19-6-8-22(39-26(30)31)23(24(19)29)17-5-7-20(34(38)13-17)18(9-15-11-27(32,33)12-15)21(35)10-14-1-3-16(4-2-14)25(36)37/h2*1-8,13,15,18,26H,9-12H2,(H,36,37)
InChIKeyUIAVHYQTIXWDQA-UHFFFAOYSA-N
XLogP12.82
TPSA181.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.82
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid with MolForge

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Related Compounds

US10143681, Example 14
CID 134261968
US10143681, Example 52
CID 134262153
US10143681, Example 33
CID 134261949
US10143681, Example 48
CID 134261991
2-(1-((4-Carboxyphenyl)amino)-3-(3-fluorocyclobutyl)-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)pyridine 1-oxide
CID 134262004
US10143681, Example 32
CID 134262026
US10143681, Example 39
CID 134262157
US10143681, Example 50
CID 134262184
US10143681, Example 38
CID 137554352
US10143681, Example 51
CID 137554354
US10143681, Example 49
CID 137554353
4-[[2-[5-[3-Chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4,4-difluorocyclohexyl)propanoyl]amino]benzoic acid
CID 134261893

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid (CID 161097980) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(CC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid?
The InChIKey is UIAVHYQTIXWDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21ClF5NO5/c2*28-19-6-8-22(39-26(30)31)23(24(19)29)17-5-7-20(34(38)13-17)18(9-15-11-27(32,33)12-15)21(35)10-14-1-3-16(4-2-14)25(36)37/h2*1-8,13,15,18,26H,9-12H2,(H,36,37).
What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid has a molecular weight of 1139.82 g/mol, XLogP of 12.82, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(3,3-difluorocyclobutyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 161097980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).