[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C30H28F4N6O3 — CID 134279135

IUPAC[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=1S/C30H28F4N6O3/c31-24-3-1-2-23-25-15-35-18-40(25)28(27(23)24)20-8-11-38(12-9-20)22-6-4-19(5-7-22)21-14-37-39(16-21)13-10-36-26(41)17-43-29(42)30(32,33)34/h1-7,14-16,18,20,28H,8-13,17H2,(H,36,41)
InChIKeyCFQQYTWZOMVTCK-UHFFFAOYSA-N
MW596.59 g/mol
LogP4.59
Rot. Bonds8

About [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 134279135) has the molecular formula C30H28F4N6O3 and a molecular weight of 596.59 g/mol. Its IUPAC name is [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID134279135
Molecular FormulaC30H28F4N6O3
Molecular Weight596.59 g/mol
Exact Mass596.22
IUPAC Name[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=1S/C30H28F4N6O3/c31-24-3-1-2-23-25-15-35-18-40(25)28(27(23)24)20-8-11-38(12-9-20)22-6-4-19(5-7-22)21-14-37-39(16-21)13-10-36-26(41)17-43-29(42)30(32,33)34/h1-7,14-16,18,20,28H,8-13,17H2,(H,36,41)
InChIKeyCFQQYTWZOMVTCK-UHFFFAOYSA-N
XLogP4.59
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 134279135) is [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.
What is the InChIKey of [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is CFQQYTWZOMVTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O3/c31-24-3-1-2-23-25-15-35-18-40(25)28(27(23)24)20-8-11-38(12-9-20)22-6-4-19(5-7-22)21-14-37-39(16-21)13-10-36-26(41)17-43-29(42)30(32,33)34/h1-7,14-16,18,20,28H,8-13,17H2,(H,36,41).
What are the key properties of [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 596.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134279135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).