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

C23H22FN7O2 — CID 134438558

IUPAC6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
SMILESCOc1c(F)cccc1Nc1cc(Nc2ccc(C(C)C)c(C#N)n2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C23H22FN7O2/c1-12(2)13-8-9-18(27-17(13)11-25)28-19-10-16(20-22(29-19)30-31(3)23(20)32)26-15-7-5-6-14(24)21(15)33-4/h5-10,12H,1-4H3,(H3,26,27,28,29,30)
InChIKeyLZAGKIZIFRHQLO-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.29
Rot. Bonds6

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

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile (PubChem CID 134438558) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 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]-3-propan-2-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
PubChem CID134438558
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile
SMILESCOc1c(F)cccc1Nc1cc(Nc2ccc(C(C)C)c(C#N)n2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C23H22FN7O2/c1-12(2)13-8-9-18(27-17(13)11-25)28-19-10-16(20-22(29-19)30-31(3)23(20)32)26-15-7-5-6-14(24)21(15)33-4/h5-10,12H,1-4H3,(H3,26,27,28,29,30)
InChIKeyLZAGKIZIFRHQLO-UHFFFAOYSA-N
XLogP4.29
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile with MolForge

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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]-3-propan-2-ylpyridine-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]-3-propan-2-ylpyridine-2-carbonitrile (CID 134438558) is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-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]-3-propan-2-ylpyridine-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]-3-propan-2-ylpyridine-2-carbonitrile is COc1c(F)cccc1Nc1cc(Nc2ccc(C(C)C)c(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]-3-propan-2-ylpyridine-2-carbonitrile?
The InChIKey is LZAGKIZIFRHQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-12(2)13-8-9-18(27-17(13)11-25)28-19-10-16(20-22(29-19)30-31(3)23(20)32)26-15-7-5-6-14(24)21(15)33-4/h5-10,12H,1-4H3,(H3,26,27,28,29,30).
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]-3-propan-2-ylpyridine-2-carbonitrile?
6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-propan-2-ylpyridine-2-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 4.29, 6 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]-3-propan-2-ylpyridine-2-carbonitrile is sourced from PubChem (CID 134438558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).