6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C20H16FN7O2 — CID 134438519

IUPAC6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(F)cccc1Nc1cc(Nc2cccc(C#N)n2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H16FN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-9H,1-2H3,(H3,23,24,25,26,27)
InChIKeyGWPQHIRUCNUVPT-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.16
Rot. Bonds5

About 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 134438519) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID134438519
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(F)cccc1Nc1cc(Nc2cccc(C#N)n2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H16FN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-9H,1-2H3,(H3,23,24,25,26,27)
InChIKeyGWPQHIRUCNUVPT-UHFFFAOYSA-N
XLogP3.16
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 134438519) is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COc1c(F)cccc1Nc1cc(Nc2cccc(C#N)n2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is GWPQHIRUCNUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-9H,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 405.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134438519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).