ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol

C26H30FN5O3S — CID 143686666

IUPACethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol
SMILESCC.CNOCCO.Cc1ccc(Nc2c(C=O)n(Cc3ccc(C#N)s3)c3ccncc23)c(F)c1
InChIInChI=1S/C21H15FN4OS.C3H9NO2.C2H6/c1-13-2-5-18(17(22)8-13)25-21-16-10-24-7-6-19(16)26(20(21)12-27)11-15-4-3-14(9-23)28-15;1-4-6-3-2-5;1-2/h2-8,10,12,25H,11H2,1H3;4-5H,2-3H2,1H3;1-2H3
InChIKeyPXFUNWXASOXADU-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.18
Rot. Bonds8

About ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol

ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol (PubChem CID 143686666) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol.

Molecular Properties

Compound Nameethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol
PubChem CID143686666
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Nameethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol
SMILESCC.CNOCCO.Cc1ccc(Nc2c(C=O)n(Cc3ccc(C#N)s3)c3ccncc23)c(F)c1
InChIInChI=1S/C21H15FN4OS.C3H9NO2.C2H6/c1-13-2-5-18(17(22)8-13)25-21-16-10-24-7-6-19(16)26(20(21)12-27)11-15-4-3-14(9-23)28-15;1-4-6-3-2-5;1-2/h2-8,10,12,25H,11H2,1H3;4-5H,2-3H2,1H3;1-2H3
InChIKeyPXFUNWXASOXADU-UHFFFAOYSA-N
XLogP5.18
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686691
1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686646
ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686771
7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
CID 143686852
ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686855
ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686684
ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686748
ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686845
6-fluoro-8-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 143826352
8-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 143826385
6-cyano-5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166940184
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethyl)furo[3,2-c]pyridine-2-carboxamide
CID 143636022

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol?
The IUPAC name of ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol (CID 143686666) is ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol.
What is the SMILES notation for ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol?
The canonical SMILES for ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol is CC.CNOCCO.Cc1ccc(Nc2c(C=O)n(Cc3ccc(C#N)s3)c3ccncc23)c(F)c1.
What is the InChIKey of ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol?
The InChIKey is PXFUNWXASOXADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS.C3H9NO2.C2H6/c1-13-2-5-18(17(22)8-13)25-21-16-10-24-7-6-19(16)26(20(21)12-27)11-15-4-3-14(9-23)28-15;1-4-6-3-2-5;1-2/h2-8,10,12,25H,11H2,1H3;4-5H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol?
ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol has a molecular weight of 511.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[3-(2-fluoro-4-methylanilino)-2-formylpyrrolo[3,2-c]pyridin-1-yl]methyl]thiophene-2-carbonitrile;2-(methylaminooxy)ethanol is sourced from PubChem (CID 143686666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).