7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H24FN7O2 — CID 162678096

About 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 162678096) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 162678096
• Molecular Formula: C20H24FN7O2
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.20
• IUPAC Name: 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)CCC1C
• InChI: InChI=1S/C20H24FN7O2/c1-4-15(29)28-10-12(6-5-11(28)2)24-19-17(21)14-8-22-20(30)16(14)18(26-19)25-13-7-23-27(3)9-13/h4,7,9,11-12H,1,5-6,8,10H2,2-3H3,(H,22,30)(H2,24,25,26)/t11?,12-/m1/s1
• InChIKey: OPWOMYTWSQZSDW-PIJUOVFKSA-N
• XLogP: 1.92
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 162678096) is 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)CCC1C.

What is the InChIKey of 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is OPWOMYTWSQZSDW-PIJUOVFKSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-4-15(29)28-10-12(6-5-11(28)2)24-19-17(21)14-8-22-20(30)16(14)18(26-19)25-13-7-23-27(3)9-13/h4,7,9,11-12H,1,5-6,8,10H2,2-3H3,(H,22,30)(H2,24,25,26)/t11?,12-/m1/s1.

What are the key properties of 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 413.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[[(3R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 162678096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).