2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

C19H11F2N3O4 — CID 137195751

IUPAC2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccc(F)cc2F)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C19H11F2N3O4/c20-10-3-4-13(12(21)7-10)24-18-15(19(26)27)16(25)14(28-18)6-9-8-23-17-11(9)2-1-5-22-17/h1-8,24-25H,(H,26,27)
InChIKeyCBKPEHBNVCDNHF-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.36
Rot. Bonds4

About 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (PubChem CID 137195751) has the molecular formula C19H11F2N3O4 and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
PubChem CID137195751
Molecular FormulaC19H11F2N3O4
Molecular Weight383.31 g/mol
Exact Mass383.07
IUPAC Name2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccc(F)cc2F)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C19H11F2N3O4/c20-10-3-4-13(12(21)7-10)24-18-15(19(26)27)16(25)14(28-18)6-9-8-23-17-11(9)2-1-5-22-17/h1-8,24-25H,(H,26,27)
InChIKeyCBKPEHBNVCDNHF-UHFFFAOYSA-N
XLogP4.36
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 159844952
4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 173476449
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
CID 173476418
CID 173476418
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 173476460
2-methoxyethyl 2-(2,2-dimethylhydrazinyl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 147225265
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757
ethyl 4-hydroxy-2-(4-methylpiperidin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137092927
ethyl 4-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137047825
3-[(2,4-difluorophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104740538
2-amino-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
CID 135400863
5-(1H-indazol-5-ylamino)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol
CID 137195787

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (CID 137195751) is 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is O=C(O)c1c(Nc2ccc(F)cc2F)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The InChIKey is CBKPEHBNVCDNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4/c20-10-3-4-13(12(21)7-10)24-18-15(19(26)27)16(25)14(28-18)6-9-8-23-17-11(9)2-1-5-22-17/h1-8,24-25H,(H,26,27).
What are the key properties of 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid has a molecular weight of 383.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is sourced from PubChem (CID 137195751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).