tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate

C31H35FN6O2 — CID 122650594

About tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate (PubChem CID 122650594) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate
• PubChem CID: 122650594
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
• InChI: InChI=1S/C31H35FN6O2/c1-31(2,3)40-30(39)34-13-16-37-19-23(17-35-37)21-7-9-24(10-8-21)36-14-11-22(12-15-36)29-28-25(5-4-6-26(28)32)27-18-33-20-38(27)29/h4-10,17-20,22,29H,11-16H2,1-3H3,(H,34,39)
• InChIKey: RGQQJSZBSJUYOJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate (CID 122650594) is tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.

What is the InChIKey of tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate?

The InChIKey is RGQQJSZBSJUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-31(2,3)40-30(39)34-13-16-37-19-23(17-35-37)21-7-9-24(10-8-21)36-14-11-22(12-15-36)29-28-25(5-4-6-26(28)32)27-18-33-20-38(27)29/h4-10,17-20,22,29H,11-16H2,1-3H3,(H,34,39).

What are the key properties of tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 122650594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).