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

C23H26FN5O4 — CID 146367299

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

7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367299) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 7-fluoro-4-[4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 146367299
• Molecular Formula: C23H26FN5O4
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.20
• IUPAC Name: 7-fluoro-4-[4-(2-hydroxyethoxy)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(OCCO)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C23H26FN5O4/c1-2-18(31)29-9-3-4-15(13-29)27-22-20(24)17-12-25-23(32)19(17)21(28-22)26-14-5-7-16(8-6-14)33-11-10-30/h2,5-8,15,30H,1,3-4,9-13H2,(H,25,32)(H2,26,27,28)
• InChIKey: BIQYIRGPUSVBLY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367299) is 7-fluoro-4-[4-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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(OCCO)cc3)c3c(c2F)CNC3=O)C1.

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

The InChIKey is BIQYIRGPUSVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-2-18(31)29-9-3-4-15(13-29)27-22-20(24)17-12-25-23(32)19(17)21(28-22)26-14-5-7-16(8-6-14)33-11-10-30/h2,5-8,15,30H,1,3-4,9-13H2,(H,25,32)(H2,26,27,28).

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

7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 455.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).