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

C15H13FIN5O3 — CID 44603081

IUPAC4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NOCCO)c1cnc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13FIN5O3/c16-11-5-8(17)1-2-12(11)20-13-9-7-19-21-14(9)18-6-10(13)15(24)22-25-4-3-23/h1-2,5-7,23H,3-4H2,(H,22,24)(H2,18,19,20,21)
InChIKeyJKZGFJXSSQZDOU-UHFFFAOYSA-N
MW457.20 g/mol
LogP2.10
Rot. Bonds6

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

4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 44603081) has the molecular formula C15H13FIN5O3 and a molecular weight of 457.20 g/mol. Its IUPAC name is 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID44603081
Molecular FormulaC15H13FIN5O3
Molecular Weight457.20 g/mol
Exact Mass457.00
IUPAC Name4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NOCCO)c1cnc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13FIN5O3/c16-11-5-8(17)1-2-12(11)20-13-9-7-19-21-14(9)18-6-10(13)15(24)22-25-4-3-23/h1-2,5-7,23H,3-4H2,(H,22,24)(H2,18,19,20,21)
InChIKeyJKZGFJXSSQZDOU-UHFFFAOYSA-N
XLogP2.10
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.20
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
CID 59703868
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922222
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
CID 44603204
3-(2-fluoro-4-iodoanilino)-2-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2,7-dicarboxamide
CID 59704749
5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348028
6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 44545707
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide
CID 11376705
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 44603081) is 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NOCCO)c1cnc2[nH]ncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is JKZGFJXSSQZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FIN5O3/c16-11-5-8(17)1-2-12(11)20-13-9-7-19-21-14(9)18-6-10(13)15(24)22-25-4-3-23/h1-2,5-7,23H,3-4H2,(H,22,24)(H2,18,19,20,21).
What are the key properties of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 457.20 g/mol, XLogP of 2.10, 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-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 44603081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).