tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C33H36FN5O5 — CID 168720023

IUPACtert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCn1cc(C(=O)c2ccc(F)cc2)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cnc21
InChIInChI=1S/C33H36FN5O5/c1-5-43-29(40)12-13-39-21-27(30(41)22-6-9-25(34)10-7-22)26-18-24(20-36-31(26)39)23-8-11-28(35-19-23)37-14-16-38(17-15-37)32(42)44-33(2,3)4/h6-11,18-21H,5,12-17H2,1-4H3
InChIKeyHKZVOBZOXVOHGT-UHFFFAOYSA-N
MW601.68 g/mol
LogP5.48
Rot. Bonds8

About tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 168720023) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID168720023
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC Nametert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCn1cc(C(=O)c2ccc(F)cc2)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cnc21
InChIInChI=1S/C33H36FN5O5/c1-5-43-29(40)12-13-39-21-27(30(41)22-6-9-25(34)10-7-22)26-18-24(20-36-31(26)39)23-8-11-28(35-19-23)37-14-16-38(17-15-37)32(42)44-33(2,3)4/h6-11,18-21H,5,12-17H2,1-4H3
InChIKeyHKZVOBZOXVOHGT-UHFFFAOYSA-N
XLogP5.48
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 168720023) is tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)CCn1cc(C(=O)c2ccc(F)cc2)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cnc21.
What is the InChIKey of tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HKZVOBZOXVOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-5-43-29(40)12-13-39-21-27(30(41)22-6-9-25(34)10-7-22)26-18-24(20-36-31(26)39)23-8-11-28(35-19-23)37-14-16-38(17-15-37)32(42)44-33(2,3)4/h6-11,18-21H,5,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-(3-ethoxy-3-oxopropyl)-3-(4-fluorobenzoyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168720023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).