6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C29H29F4N5O3 — CID 134279136

About 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279136) has the molecular formula C29H29F4N5O3 and a molecular weight of 571.58 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]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• PubChem CID: 134279136
• Molecular Formula: C29H29F4N5O3
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• SMILES: COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28FN5O.C2HF3O2/c1-34-14-13-32-17-21(15-30-32)19-5-7-22(8-6-19)31-11-9-20(10-12-31)27-26-23(3-2-4-24(26)28)25-16-29-18-33(25)27;3-2(4,5)1(6)7/h2-8,15-18,20,27H,9-14H2,1H3;(H,6,7)
• InChIKey: DGVBXQBHVODOMI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]isoindole;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279136) is 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

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]isoindole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.O=C(O)C(F)(F)F.

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]isoindole;2,2,2-trifluoroacetic acid?

The InChIKey is DGVBXQBHVODOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O.C2HF3O2/c1-34-14-13-32-17-21(15-30-32)19-5-7-22(8-6-19)31-11-9-20(10-12-31)27-26-23(3-2-4-24(26)28)25-16-29-18-33(25)27;3-2(4,5)1(6)7/h2-8,15-18,20,27H,9-14H2,1H3;(H,6,7).

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]isoindole;2,2,2-trifluoroacetic acid?

6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 571.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).