3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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

C30H26F4N6O4 — CID 146262238

IUPAC3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C30H26F4N6O4/c31-18-11-17-14-39(29(44)37-7-4-16(5-8-37)26(41)30(32,33)34)10-9-38-15-20(19(12-18)25(17)38)23-24(28(43)36-27(23)42)21-13-35-22-3-1-2-6-40(21)22/h1-3,6,11-13,15-16,26,41H,4-5,7-10,14H2,(H,36,42,43)
InChIKeyCVIOJSQXBHTYHJ-UHFFFAOYSA-N
MW610.57 g/mol
LogP3.57
Rot. Bonds3

About 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 146262238) has the molecular formula C30H26F4N6O4 and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 CID146262238
Molecular FormulaC30H26F4N6O4
Molecular Weight610.57 g/mol
Exact Mass610.20
IUPAC Name3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C30H26F4N6O4/c31-18-11-17-14-39(29(44)37-7-4-16(5-8-37)26(41)30(32,33)34)10-9-38-15-20(19(12-18)25(17)38)23-24(28(43)36-27(23)42)21-13-35-22-3-1-2-6-40(21)22/h1-3,6,11-13,15-16,26,41H,4-5,7-10,14H2,(H,36,42,43)
InChIKeyCVIOJSQXBHTYHJ-UHFFFAOYSA-N
XLogP3.57
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 146262238) is 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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(C(O)C(F)(F)F)CC1)CC2.
What is the InChIKey of 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 CVIOJSQXBHTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O4/c31-18-11-17-14-39(29(44)37-7-4-16(5-8-37)26(41)30(32,33)34)10-9-38-15-20(19(12-18)25(17)38)23-24(28(43)36-27(23)42)21-13-35-22-3-1-2-6-40(21)22/h1-3,6,11-13,15-16,26,41H,4-5,7-10,14H2,(H,36,42,43).
What are the key properties of 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 610.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-10-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-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 146262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).