6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

C19H21FN8O2 — CID 146047332

About 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047332) has the molecular formula C19H21FN8O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 146047332
• Molecular Formula: C19H21FN8O2
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.18
• IUPAC Name: 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1c(F)cccc1NC1CC(Nc2cncc(C#N)n2)NC2NN(C)C(=O)C12
• InChI: InChI=1S/C19H21FN8O2/c1-28-19(29)16-13(24-12-5-3-4-11(20)17(12)30-2)6-14(26-18(16)27-28)25-15-9-22-8-10(7-21)23-15/h3-5,8-9,13-14,16,18,24,26-27H,6H2,1-2H3,(H,23,25)
• InChIKey: LLLMGQBNNYGKPO-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 127.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (CID 146047332) is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is COc1c(F)cccc1NC1CC(Nc2cncc(C#N)n2)NC2NN(C)C(=O)C12.

What is the InChIKey of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is LLLMGQBNNYGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN8O2/c1-28-19(29)16-13(24-12-5-3-4-11(20)17(12)30-2)6-14(26-18(16)27-28)25-15-9-22-8-10(7-21)23-15/h3-5,8-9,13-14,16,18,24,26-27H,6H2,1-2H3,(H,23,25).

What are the key properties of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).