4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C16H16FN5O3 — CID 143922220

IUPAC4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C16H16FN5O3/c1-9-2-3-13(12(17)6-9)20-14-10-8-19-21-15(10)18-7-11(14)16(24)22-25-5-4-23/h2-3,6-8,23H,4-5H2,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyOJHGHXGCZPHZPD-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.80
Rot. Bonds6

About 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 143922220) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID143922220
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCCO)cnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C16H16FN5O3/c1-9-2-3-13(12(17)6-9)20-14-10-8-19-21-15(10)18-7-11(14)16(24)22-25-5-4-23/h2-3,6-8,23H,4-5H2,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyOJHGHXGCZPHZPD-UHFFFAOYSA-N
XLogP1.80
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922222
5-acetyl-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrrole-3-carboxamide;ethane
CID 143666998
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
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
6-cyano-5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166940184
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
6-fluoro-8-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 143826352
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
CID 59703868
2-bromo-5-(2-fluoro-4-methylanilino)-N-propoxypyridine-4-carboxamide
CID 143220419
7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
CID 143686852

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 143922220) is 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOCCO)cnc3[nH]ncc23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OJHGHXGCZPHZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-9-2-3-13(12(17)6-9)20-14-10-8-19-21-15(10)18-7-11(14)16(24)22-25-5-4-23/h2-3,6-8,23H,4-5H2,1H3,(H,22,24)(H2,18,19,20,21).
What are the key properties of 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 345.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 143922220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).