4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

C28H21F7N6O2 — CID 135275043

IUPAC4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1)CC2
InChIInChI=1S/C28H21F7N6O2/c29-16-7-15-11-39(25(43)40-13-26(30,31)28(34,35)27(32,33)14-40)6-5-38-12-19(17(8-16)23(15)38)22-18(9-37-24(22)42)20-10-36-21-3-1-2-4-41(20)21/h1-4,7-8,10,12H,5-6,9,11,13-14H2,(H,37,42)
InChIKeyFVWVGFYRTSSOLM-UHFFFAOYSA-N
MW606.50 g/mol
LogP4.63
Rot. Bonds2

About 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one

4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (PubChem CID 135275043) has the molecular formula C28H21F7N6O2 and a molecular weight of 606.50 g/mol. Its IUPAC name is 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
PubChem CID135275043
Molecular FormulaC28H21F7N6O2
Molecular Weight606.50 g/mol
Exact Mass606.16
IUPAC Name4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1)CC2
InChIInChI=1S/C28H21F7N6O2/c29-16-7-15-11-39(25(43)40-13-26(30,31)28(34,35)27(32,33)14-40)6-5-38-12-19(17(8-16)23(15)38)22-18(9-37-24(22)42)20-10-36-21-3-1-2-4-41(20)21/h1-4,7-8,10,12H,5-6,9,11,13-14H2,(H,37,42)
InChIKeyFVWVGFYRTSSOLM-UHFFFAOYSA-N
XLogP4.63
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one (CID 135275043) is 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is O=C1NCC(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1)CC2.
What is the InChIKey of 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
The InChIKey is FVWVGFYRTSSOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F7N6O2/c29-16-7-15-11-39(25(43)40-13-26(30,31)28(34,35)27(32,33)14-40)6-5-38-12-19(17(8-16)23(15)38)22-18(9-37-24(22)42)20-10-36-21-3-1-2-4-41(20)21/h1-4,7-8,10,12H,5-6,9,11,13-14H2,(H,37,42).
What are the key properties of 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one?
4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one has a molecular weight of 606.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-10-(3,3,4,4,5,5-hexafluoropiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).