4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C31H27F4N5O4 — CID 147879530

IUPAC4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H27F4N5O4/c32-19-11-18-15-39(30(44)37-7-4-17(5-8-37)29(43)31(33,34)35)10-9-38-16-21(20(12-19)28(18)38)26-23(41)13-24(42)27(26)22-14-36-25-3-1-2-6-40(22)25/h1-3,6,11-12,14,16-17,29,43H,4-5,7-10,13,15H2
InChIKeyIAECLSRODDKHEO-UHFFFAOYSA-N
MW609.58 g/mol
LogP4.45
Rot. Bonds3

About 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 147879530) has the molecular formula C31H27F4N5O4 and a molecular weight of 609.58 g/mol. Its IUPAC name is 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
PubChem CID147879530
Molecular FormulaC31H27F4N5O4
Molecular Weight609.58 g/mol
Exact Mass609.20
IUPAC Name4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H27F4N5O4/c32-19-11-18-15-39(30(44)37-7-4-17(5-8-37)29(43)31(33,34)35)10-9-38-16-21(20(12-19)28(18)38)26-23(41)13-24(42)27(26)22-14-36-25-3-1-2-6-40(22)25/h1-3,6,11-12,14,16-17,29,43H,4-5,7-10,13,15H2
InChIKeyIAECLSRODDKHEO-UHFFFAOYSA-N
XLogP4.45
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

Ly-2090314
CID 10029385
3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(oxane-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389381
3-[6-Fluoro-10-(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-2-ylpyrrole-2,5-dione
CID 168273206
Pyrrolo[3,2,1-jk][1,4]benzodiazepine, 7-(2,5-dihydro-4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxo-1H-pyrrol-3-yl)-1,2,3,4-tetrahydro-2-(4-morpholinylcarbonyl)-(9CI)
CID 11248978
3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 11294864
3-Imidazo[1,2-a]pyridin-3-yl-4-(1,2,3,4-tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl)-1H-pyrrole-2,5-dione
CID 44389407
3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-N,N-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxamide
CID 11316975
Propan-2-yl 3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
CID 11328863
3-Imidazo[1,2-a]pyridin-3-yl-4-[10-(2-methylpropanoyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389363
3-Imidazo[1,2-a]pyrazin-3-yl-4-[10-(morpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389373
3-Imidazo[1,2-a]pyrimidin-3-yl-4-[10-(morpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389389
3-Imidazo[1,2-a]pyrazin-3-yl-4-[10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 44389439

Frequently Asked Questions

What is the IUPAC name of 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 147879530) is 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2.
What is the InChIKey of 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The InChIKey is IAECLSRODDKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O4/c32-19-11-18-15-39(30(44)37-7-4-17(5-8-37)29(43)31(33,34)35)10-9-38-16-21(20(12-19)28(18)38)26-23(41)13-24(42)27(26)22-14-36-25-3-1-2-6-40(22)25/h1-3,6,11-12,14,16-17,29,43H,4-5,7-10,13,15H2.
What are the key properties of 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 609.58 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 147879530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).