tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate

C33H37F2N5O5S — CID 146502166

IUPACtert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc23)c1F
InChIInChI=1S/C33H37F2N5O5S/c1-5-16-46(43,44)38-27-11-10-26(34)29(30(27)35)31(42)25-19-37-32-24(25)17-22(18-36-32)21-6-8-23(9-7-21)40-14-12-39(13-15-40)20-28(41)45-33(2,3)4/h6-11,17-19,38H,5,12-16,20H2,1-4H3,(H,36,37)
InChIKeyWDYLOWIADVKEBH-UHFFFAOYSA-N
MW653.75 g/mol
LogP5.35
Rot. Bonds10

About tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate (PubChem CID 146502166) has the molecular formula C33H37F2N5O5S and a molecular weight of 653.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate
PubChem CID146502166
Molecular FormulaC33H37F2N5O5S
Molecular Weight653.75 g/mol
Exact Mass653.25
IUPAC Nametert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc23)c1F
InChIInChI=1S/C33H37F2N5O5S/c1-5-16-46(43,44)38-27-11-10-26(34)29(30(27)35)31(42)25-19-37-32-24(25)17-22(18-36-32)21-6-8-23(9-7-21)40-14-12-39(13-15-40)20-28(41)45-33(2,3)4/h6-11,17-19,38H,5,12-16,20H2,1-4H3,(H,36,37)
InChIKeyWDYLOWIADVKEBH-UHFFFAOYSA-N
XLogP5.35
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate 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 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate (CID 146502166) is tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc23)c1F.
What is the InChIKey of tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate?
The InChIKey is WDYLOWIADVKEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O5S/c1-5-16-46(43,44)38-27-11-10-26(34)29(30(27)35)31(42)25-19-37-32-24(25)17-22(18-36-32)21-6-8-23(9-7-21)40-14-12-39(13-15-40)20-28(41)45-33(2,3)4/h6-11,17-19,38H,5,12-16,20H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate has a molecular weight of 653.75 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 146502166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).