7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H21FN6O2S — CID 146367223

About 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367223) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 146367223
• Molecular Formula: C19H21FN6O2S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.14
• IUPAC Name: 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3cc(C)ns3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C19H21FN6O2S/c1-3-14(27)26-6-4-5-11(9-26)22-18-16(20)12-8-21-19(28)15(12)17(24-18)23-13-7-10(2)25-29-13/h3,7,11H,1,4-6,8-9H2,2H3,(H,21,28)(H2,22,23,24)
• InChIKey: KFILXBRRHVRDKN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.56
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-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367223) is 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-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-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(Nc3cc(C)ns3)c3c(c2F)CNC3=O)C1.

What is the InChIKey of 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is KFILXBRRHVRDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-3-14(27)26-6-4-5-11(9-26)22-18-16(20)12-8-21-19(28)15(12)17(24-18)23-13-7-10(2)25-29-13/h3,7,11H,1,4-6,8-9H2,2H3,(H,21,28)(H2,22,23,24).

What are the key properties of 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 416.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[(3-methyl-1,2-thiazol-5-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).