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

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 Name: 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
• Molecular Formula: C23H22FN7O2
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: 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
• SMILES: COc1c(F)cccc1Nc1cc(Nc2ccc(C(C)C)c(C#N)n2)nc2[nH]n(C)c(=O)c12
• InChI: 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)
• InChIKey: LZAGKIZIFRHQLO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 120.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).