3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid

C22H13ClF2N2O4 — CID 118390591

IUPAC3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(Cl)c(-c3cc(C(=O)O)ccc3F)cc12
InChIInChI=1S/C22H13ClF2N2O4/c1-26-20(28)17-15-9-14(13-8-11(22(29)30)4-7-16(13)25)19(23)27-21(15)31-18(17)10-2-5-12(24)6-3-10/h2-9H,1H3,(H,26,28)(H,29,30)
InChIKeyRNKAWFWUILNOGG-UHFFFAOYSA-N
MW442.81 g/mol
LogP5.15
Rot. Bonds4

About 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid

3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid (PubChem CID 118390591) has the molecular formula C22H13ClF2N2O4 and a molecular weight of 442.81 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid
PubChem CID118390591
Molecular FormulaC22H13ClF2N2O4
Molecular Weight442.81 g/mol
Exact Mass442.05
IUPAC Name3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(Cl)c(-c3cc(C(=O)O)ccc3F)cc12
InChIInChI=1S/C22H13ClF2N2O4/c1-26-20(28)17-15-9-14(13-8-11(22(29)30)4-7-16(13)25)19(23)27-21(15)31-18(17)10-2-5-12(24)6-3-10/h2-9H,1H3,(H,26,28)(H,29,30)
InChIKeyRNKAWFWUILNOGG-UHFFFAOYSA-N
XLogP5.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.81
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 118896101
6-chloro-2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide;2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-amine
CID 145014859
5-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 129090697
6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 118391949
5-[3-carbamoyl-6-chloro-2-(4-fluorophenyl)furo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 123752022
6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 152795669
5-(3-acetylbenzene-4-id-1-yl)-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide;5-bromo-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide;1-(3-methylbenzene-6-id-1-yl)ethanone;bis(yttrium)
CID 158884596
6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 118896168
2-(4-fluorophenyl)-5-[4-fluoro-3-(1,1,1-trifluoropropan-2-ylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 118896054
5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
CID 58052304
5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 90441746
6-chloro-2-(4-fluorophenyl)-5-[3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-4-methoxyphenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide;6-(ethylamino)-2-(4-fluorophenyl)-5-[3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-4-methoxyphenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 161399724

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid (CID 118390591) is 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(Cl)c(-c3cc(C(=O)O)ccc3F)cc12.
What is the InChIKey of 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid?
The InChIKey is RNKAWFWUILNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N2O4/c1-26-20(28)17-15-9-14(13-8-11(22(29)30)4-7-16(13)25)19(23)27-21(15)31-18(17)10-2-5-12(24)6-3-10/h2-9H,1H3,(H,26,28)(H,29,30).
What are the key properties of 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid?
3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid has a molecular weight of 442.81 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 118390591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).