3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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

C30H26F4N6O4 — CID 164793575

IUPAC3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3NC(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C30H26F4N6O4/c31-21-13-18-17(23-24(28(43)36-27(23)42)20-14-35-22-3-1-2-10-39(20)22)6-4-15-5-7-19(37-40(21)25(15)18)29(44)38-11-8-16(9-12-38)26(41)30(32,33)34/h1-4,6,10,13-14,16,19,26,37,41H,5,7-9,11-12H2,(H,36,42,43)
InChIKeyMZJYOVYGORSQTM-UHFFFAOYSA-N
MW610.57 g/mol
LogP3.02
Rot. Bonds4

About 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 164793575) has the molecular formula C30H26F4N6O4 and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 Name3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 CID164793575
Molecular FormulaC30H26F4N6O4
Molecular Weight610.57 g/mol
Exact Mass610.20
IUPAC Name3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1ccc2c3c1cc(F)n3NC(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2
InChIInChI=1S/C30H26F4N6O4/c31-21-13-18-17(23-24(28(43)36-27(23)42)20-14-35-22-3-1-2-10-39(20)22)6-4-15-5-7-19(37-40(21)25(15)18)29(44)38-11-8-16(9-12-38)26(41)30(32,33)34/h1-4,6,10,13-14,16,19,26,37,41H,5,7-9,11-12H2,(H,36,42,43)
InChIKeyMZJYOVYGORSQTM-UHFFFAOYSA-N
XLogP3.02
TPSA120.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 with MolForge

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Related Compounds

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
3-[11-(6,6-difluoro-1,4-oxazepane-4-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 146382291
5-[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-yl-1,2-dihydropyrrol-3-one
CID 160841454
3-imidazo[1,2-a]pyridin-3-yl-4-[11,11,12,12-tetradeuterio-6-fluoro-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 147832607
3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 86643035
3-imidazo[1,2-a]pyridin-3-yl-4-[1-(1-propan-2-ylpiperidin-4-yl)indol-3-yl]pyrrole-2,5-dione
CID 69268622
3-[10-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-6-(trifluoromethyl)-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 146262259
CID 160836342
CID 160836342
3-imidazo[1,2-a]pyridin-3-yl-2-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-2-en-1-one
CID 158661150
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 158740104
3-imidazo[1,2-a]pyridin-3-yl-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione
CID 69373508
3-[6-fluoro-10-[4-(hydroxymethyl)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-yl-1,2-dihydropyrrol-5-one
CID 135275088

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 164793575) is 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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)n3NC(C(=O)N1CCC(C(O)C(F)(F)F)CC1)CC2.
What is the InChIKey of 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 MZJYOVYGORSQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O4/c31-21-13-18-17(23-24(28(43)36-27(23)42)20-14-35-22-3-1-2-10-39(20)22)6-4-15-5-7-19(37-40(21)25(15)18)29(44)38-11-8-16(9-12-38)26(41)30(32,33)34/h1-4,6,10,13-14,16,19,26,37,41H,5,7-9,11-12H2,(H,36,42,43).
What are the key properties of 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 610.57 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-11-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]-1,12-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 164793575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).