2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone

C29H32F2N4O2 — CID 110075221

IUPAC2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone
SMILESCC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H32F2N4O2/c1-21(2)33-14-3-15-35(29(37)23-10-12-32-13-11-23)27-9-8-26(31)19-24(27)20-34(17-16-33)28(36)18-22-4-6-25(30)7-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3
InChIKeyZXUKFJLOYXKLTK-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.69
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone

2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone (PubChem CID 110075221) has the molecular formula C29H32F2N4O2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone
PubChem CID110075221
Molecular FormulaC29H32F2N4O2
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone
SMILESCC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H32F2N4O2/c1-21(2)33-14-3-15-35(29(37)23-10-12-32-13-11-23)27-9-8-26(31)19-24(27)20-34(17-16-33)28(36)18-22-4-6-25(30)7-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3
InChIKeyZXUKFJLOYXKLTK-UHFFFAOYSA-N
XLogP4.69
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone (CID 110075221) is 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone is CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone?
The InChIKey is ZXUKFJLOYXKLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O2/c1-21(2)33-14-3-15-35(29(37)23-10-12-32-13-11-23)27-9-8-26(31)19-24(27)20-34(17-16-33)28(36)18-22-4-6-25(30)7-5-22/h4-13,19,21H,3,14-18,20H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone?
2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone has a molecular weight of 506.60 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone is sourced from PubChem (CID 110075221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).