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

C28H23F3N6O4 — CID 142456360

IUPAC3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(F)(F)C(O)C1)CC2
InChIInChI=1S/C28H23F3N6O4/c29-16-9-15-12-36(27(41)35-6-4-28(30,31)20(38)14-35)8-7-34-13-18(17(10-16)24(15)34)22-23(26(40)33-25(22)39)19-11-32-21-3-1-2-5-37(19)21/h1-3,5,9-11,13,20,38H,4,6-8,12,14H2,(H,33,39,40)
InChIKeyNFFQIPOEHXWNOR-UHFFFAOYSA-N
MW564.52 g/mol
LogP2.63
Rot. Bonds2

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

3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 142456360) has the molecular formula C28H23F3N6O4 and a molecular weight of 564.52 g/mol. Its IUPAC name is 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
PubChem CID142456360
Molecular FormulaC28H23F3N6O4
Molecular Weight564.52 g/mol
Exact Mass564.17
IUPAC Name3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(F)(F)C(O)C1)CC2
InChIInChI=1S/C28H23F3N6O4/c29-16-9-15-12-36(27(41)35-6-4-28(30,31)20(38)14-35)8-7-34-13-18(17(10-16)24(15)34)22-23(26(40)33-25(22)39)19-11-32-21-3-1-2-5-37(19)21/h1-3,5,9-11,13,20,38H,4,6-8,12,14H2,(H,33,39,40)
InChIKeyNFFQIPOEHXWNOR-UHFFFAOYSA-N
XLogP2.63
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The IUPAC name of 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (CID 142456360) is 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(F)(F)C(O)C1)CC2.
What is the InChIKey of 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The InChIKey is NFFQIPOEHXWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O4/c29-16-9-15-12-36(27(41)35-6-4-28(30,31)20(38)14-35)8-7-34-13-18(17(10-16)24(15)34)22-23(26(40)33-25(22)39)19-11-32-21-3-1-2-5-37(19)21/h1-3,5,9-11,13,20,38H,4,6-8,12,14H2,(H,33,39,40).
What are the key properties of 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 564.52 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(4,4-difluoro-3-hydroxypiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 142456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).