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

C23H28FN7O4S — CID 146367102

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

4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367102) has the molecular formula C23H28FN7O4S and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 146367102
• Molecular Formula: C23H28FN7O4S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C4CCS(=O)(=O)CC4)c3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C23H28FN7O4S/c1-2-18(32)30-7-3-4-14(12-30)27-22-20(24)17-11-25-23(33)19(17)21(29-22)28-15-10-26-31(13-15)16-5-8-36(34,35)9-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H,25,33)(H2,27,28,29)
• InChIKey: MMMBEHBXZRNCDU-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367102) is 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C4CCS(=O)(=O)CC4)c3)c3c(c2F)CNC3=O)C1.

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

The InChIKey is MMMBEHBXZRNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4S/c1-2-18(32)30-7-3-4-14(12-30)27-22-20(24)17-11-25-23(33)19(17)21(29-22)28-15-10-26-31(13-15)16-5-8-36(34,35)9-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H,25,33)(H2,27,28,29).

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

4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 517.59 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]amino]-7-fluoro-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).