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

C21H25FN6O2 — CID 146367236

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

7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367236) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 146367236
• Molecular Formula: C21H25FN6O2
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.20
• IUPAC Name: 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1C[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C
• InChI: InChI=1S/C21H25FN6O2/c1-5-16(29)28-11-14(7-6-12(28)2)27(4)20-18(22)15-9-23-21(30)17(15)19(25-20)13-8-24-26(3)10-13/h5,8,10,12,14H,1,6-7,9,11H2,2-4H3,(H,23,30)/t12-,14-/m1/s1
• InChIKey: CCLLVEJVJDVWCJ-TZMCWYRMSA-N
• XLogP: 1.87
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367236) is 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1C[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C.

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

The InChIKey is CCLLVEJVJDVWCJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-5-16(29)28-11-14(7-6-12(28)2)27(4)20-18(22)15-9-23-21(30)17(15)19(25-20)13-8-24-26(3)10-13/h5,8,10,12,14H,1,6-7,9,11H2,2-4H3,(H,23,30)/t12-,14-/m1/s1.

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

7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 412.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).