3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

C28H23F3N6O3 — CID 146382294

About 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 146382294) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
• PubChem CID: 146382294
• Molecular Formula: C28H23F3N6O3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
• SMILES: O=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3CC(C(=O)N1CCCC(F)(F)C1)NC2
• InChI: InChI=1S/C28H23F3N6O3/c29-20-10-17-16(22-23(26(39)34-25(22)38)19-12-33-21-4-1-2-9-36(19)21)6-5-15-11-32-18(13-37(20)24(15)17)27(40)35-8-3-7-28(30,31)14-35/h1-2,4-6,9-10,12,18,32H,3,7-8,11,13-14H2,(H,34,38,39)
• InChIKey: MUVKLNVOLNQDEK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 100.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The IUPAC name of 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (CID 146382294) is 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

What is the SMILES notation for 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The canonical SMILES for 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3CC(C(=O)N1CCCC(F)(F)C1)NC2.

What is the InChIKey of 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

The InChIKey is MUVKLNVOLNQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c29-20-10-17-16(22-23(26(39)34-25(22)38)19-12-33-21-4-1-2-9-36(19)21)6-5-15-11-32-18(13-37(20)24(15)17)27(40)35-8-3-7-28(30,31)14-35/h1-2,4-6,9-10,12,18,32H,3,7-8,11,13-14H2,(H,34,38,39).

What are the key properties of 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?

3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 548.53 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(3,3-difluoropiperidine-1-carbonyl)-2-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-5-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 146382294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).