ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate

C21H22FN3O6 — CID 143636044

IUPACethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cncc2c(Nc3ccc(C)cc3F)c(C(=O)NOCCCO)oc12
InChIInChI=1S/C21H22FN3O6/c1-3-29-21(28)14-11-23-10-13-17(24-16-6-5-12(2)9-15(16)22)19(31-18(13)14)20(27)25-30-8-4-7-26/h5-6,9-11,24,26H,3-4,7-8H2,1-2H3,(H,25,27)
InChIKeyBWROOCYRWANMAA-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate

ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate (PubChem CID 143636044) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate
PubChem CID143636044
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Nameethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cncc2c(Nc3ccc(C)cc3F)c(C(=O)NOCCCO)oc12
InChIInChI=1S/C21H22FN3O6/c1-3-29-21(28)14-11-23-10-13-17(24-16-6-5-12(2)9-15(16)22)19(31-18(13)14)20(27)25-30-8-4-7-26/h5-6,9-11,24,26H,3-4,7-8H2,1-2H3,(H,25,27)
InChIKeyBWROOCYRWANMAA-UHFFFAOYSA-N
XLogP3.24
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-(2-fluoro-4-methylanilino)-N-[3-(2-hydroxypropan-2-yloxy)propoxy]furo[3,2-c]pyridine-2-carboxamide
CID 143636089
ethane;ethyl 3-(2-fluoro-4-methylanilino)-7-methylfuro[3,2-c]pyridine-2-carboxylate
CID 143636271
3-(2-fluoro-4-iodoanilino)-2-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2,7-dicarboxamide
CID 59704749
ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
CID 59704739
ethyl 7-fluoro-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxylate
CID 59704563
ethyl 7-fluoro-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-2-carboxylate
CID 59704610
7-chloro-3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridine-2-carboxylic acid
CID 143636049
2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen
CID 143636188
3-(2,5-difluoro-4-iodoanilino)-N-(3-hydroxypropoxy)furo[3,2-c]pyridine-2-carboxamide
CID 88885981
3-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
CID 25013474
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)furo[3,2-c]pyridine-2-carboxamide
CID 143636209
ethyl 3-(2-fluoro-4-iodoanilino)-7-phenylfuro[3,2-c]pyridine-2-carboxylate
CID 59704680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate (CID 143636044) is ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cncc2c(Nc3ccc(C)cc3F)c(C(=O)NOCCCO)oc12.
What is the InChIKey of ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate?
The InChIKey is BWROOCYRWANMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6/c1-3-29-21(28)14-11-23-10-13-17(24-16-6-5-12(2)9-15(16)22)19(31-18(13)14)20(27)25-30-8-4-7-26/h5-6,9-11,24,26H,3-4,7-8H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate?
ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 143636044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).