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

C29H27F4N5O3 — CID 134279134

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

[6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 134279134) has the molecular formula C29H27F4N5O3 and a molecular weight of 569.56 g/mol. Its IUPAC name is [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 134279134
• Molecular Formula: C29H27F4N5O3
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.21
• IUPAC Name: [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate
• SMILES: COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5c(OC(=O)C(F)(F)F)ncn54)CC3)cc2)cn1
• InChI: InChI=1S/C29H27F4N5O3/c1-40-14-13-37-16-20(15-35-37)18-5-7-21(8-6-18)36-11-9-19(10-12-36)25-24-22(3-2-4-23(24)30)26-27(34-17-38(25)26)41-28(39)29(31,32)33/h2-8,15-17,19,25H,9-14H2,1H3
• InChIKey: UEQMNBFVBDZSOH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate (CID 134279134) is [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5c(OC(=O)C(F)(F)F)ncn54)CC3)cc2)cn1.

What is the InChIKey of [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is UEQMNBFVBDZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O3/c1-40-14-13-37-16-20(15-35-37)18-5-7-21(8-6-18)36-11-9-19(10-12-36)25-24-22(3-2-4-23(24)30)26-27(34-17-38(25)26)41-28(39)29(31,32)33/h2-8,15-17,19,25H,9-14H2,1H3.

What are the key properties of [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate?

[6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 569.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).