tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C31H33ClFN5O3 — CID 68761477

About tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 68761477) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 68761477
• Molecular Formula: C31H33ClFN5O3
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.23
• IUPAC Name: tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1
• InChI: InChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)36-26(17-20-7-9-22(32)10-8-20)29(39)38-15-13-37(14-16-38)27-24-11-12-34-28(24)35-19-25(27)21-5-4-6-23(33)18-21/h4-12,18-19,26H,13-17H2,1-3H3,(H,34,35)(H,36,40)
• InChIKey: GPOJIQLAIYAZMS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 68761477) is tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is GPOJIQLAIYAZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-31(2,3)41-30(40)36-26(17-20-7-9-22(32)10-8-20)29(39)38-15-13-37(14-16-38)27-24-11-12-34-28(24)35-19-25(27)21-5-4-6-23(33)18-21/h4-12,18-19,26H,13-17H2,1-3H3,(H,34,35)(H,36,40).

What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 578.09 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68761477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).