7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane

C21H24FN5O3 — CID 143686852

IUPAC7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)NOCCO)n(C)c3c(C#N)cncc23)c(F)c1
InChIInChI=1S/C19H18FN5O3.C2H6/c1-11-3-4-15(14(20)7-11)23-16-13-10-22-9-12(8-21)17(13)25(2)18(16)19(27)24-28-6-5-26;1-2/h3-4,7,9-10,23,26H,5-6H2,1-2H3,(H,24,27);1-2H3
InChIKeyTWZPCKDLWZHKHE-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.32
Rot. Bonds6

About 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane

7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane (PubChem CID 143686852) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane.

Molecular Properties

Compound Name7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
PubChem CID143686852
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)NOCCO)n(C)c3c(C#N)cncc23)c(F)c1
InChIInChI=1S/C19H18FN5O3.C2H6/c1-11-3-4-15(14(20)7-11)23-16-13-10-22-9-12(8-21)17(13)25(2)18(16)19(27)24-28-6-5-26;1-2/h3-4,7,9-10,23,26H,5-6H2,1-2H3,(H,24,27);1-2H3
InChIKeyTWZPCKDLWZHKHE-UHFFFAOYSA-N
XLogP3.32
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyano-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 88932158
ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686841
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686691
6-cyano-5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166940184
1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686646
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
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
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate
CID 143636044
4-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 143439029

Frequently Asked Questions

What is the IUPAC name of 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane?
The IUPAC name of 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane (CID 143686852) is 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane.
What is the SMILES notation for 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane?
The canonical SMILES for 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane is CC.Cc1ccc(Nc2c(C(=O)NOCCO)n(C)c3c(C#N)cncc23)c(F)c1.
What is the InChIKey of 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane?
The InChIKey is TWZPCKDLWZHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3.C2H6/c1-11-3-4-15(14(20)7-11)23-16-13-10-22-9-12(8-21)17(13)25(2)18(16)19(27)24-28-6-5-26;1-2/h3-4,7,9-10,23,26H,5-6H2,1-2H3,(H,24,27);1-2H3.
What are the key properties of 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane?
7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane has a molecular weight of 413.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane is sourced from PubChem (CID 143686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).