7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C26H29FN6O4 — CID 146367157

About 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367157) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 146367157
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C26H29FN6O4/c1-2-20(34)33-9-3-4-18(15-33)30-24-22(27)19-14-28-25(35)21(19)23(31-24)29-17-7-5-16(6-8-17)26(36)32-10-12-37-13-11-32/h2,5-8,18H,1,3-4,9-15H2,(H,28,35)(H2,29,30,31)
• InChIKey: PAGMJGSZFZNIEG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.27
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-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367157) is 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.

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

The InChIKey is PAGMJGSZFZNIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-2-20(34)33-9-3-4-18(15-33)30-24-22(27)19-14-28-25(35)21(19)23(31-24)29-17-7-5-16(6-8-17)26(36)32-10-12-37-13-11-32/h2,5-8,18H,1,3-4,9-15H2,(H,28,35)(H2,29,30,31).

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

7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 508.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[4-(morpholine-4-carbonyl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).