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

C34H39ClFN5O3 — CID 68759901

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

tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 68759901) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• PubChem CID: 68759901
• Molecular Formula: C34H39ClFN5O3
• Molecular Weight: 620.17 g/mol
• Exact Mass: 619.27
• IUPAC Name: tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• SMILES: CC(C)N(CC(C(=O)N1CCN(c2c(-c3ccc(F)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39ClFN5O3/c1-22(2)41(33(43)44-34(3,4)5)21-29(24-6-10-25(35)11-7-24)32(42)40-18-16-39(17-19-40)30-27-14-15-37-31(27)38-20-28(30)23-8-12-26(36)13-9-23/h6-15,20,22,29H,16-19,21H2,1-5H3,(H,37,38)
• InChIKey: TZVRRLHIIXQNBQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.17
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 68759901) is tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

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

The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is CC(C)N(CC(C(=O)N1CCN(c2c(-c3ccc(F)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.

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

The InChIKey is TZVRRLHIIXQNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c1-22(2)41(33(43)44-34(3,4)5)21-29(24-6-10-25(35)11-7-24)32(42)40-18-16-39(17-19-40)30-27-14-15-37-31(27)38-20-28(30)23-8-12-26(36)13-9-23/h6-15,20,22,29H,16-19,21H2,1-5H3,(H,37,38).

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

tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 620.17 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 68759901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).