ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate

C26H22ClF2N3O5S — CID 73387721

IUPACethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate
SMILESCCCS(=O)(=O)N(C(=O)OCC)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C26H22ClF2N3O5S/c1-3-11-38(35,36)32(26(34)37-4-2)21-10-9-20(28)22(23(21)29)24(33)19-14-31-25-18(19)12-16(13-30-25)15-5-7-17(27)8-6-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,30,31)
InChIKeyPMYDNEMCMHJDMH-UHFFFAOYSA-N
MW561.99 g/mol
LogP6.10
Rot. Bonds8

About ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate

ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate (PubChem CID 73387721) has the molecular formula C26H22ClF2N3O5S and a molecular weight of 561.99 g/mol. Its IUPAC name is ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate
PubChem CID73387721
Molecular FormulaC26H22ClF2N3O5S
Molecular Weight561.99 g/mol
Exact Mass561.09
IUPAC Nameethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate
SMILESCCCS(=O)(=O)N(C(=O)OCC)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C26H22ClF2N3O5S/c1-3-11-38(35,36)32(26(34)37-4-2)21-10-9-20(28)22(23(21)29)24(33)19-14-31-25-18(19)12-16(13-30-25)15-5-7-17(27)8-6-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,30,31)
InChIKeyPMYDNEMCMHJDMH-UHFFFAOYSA-N
XLogP6.10
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate 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 ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate?
The IUPAC name of ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate (CID 73387721) is ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate.
What is the SMILES notation for ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate?
The canonical SMILES for ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate is CCCS(=O)(=O)N(C(=O)OCC)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate?
The InChIKey is PMYDNEMCMHJDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O5S/c1-3-11-38(35,36)32(26(34)37-4-2)21-10-9-20(28)22(23(21)29)24(33)19-14-31-25-18(19)12-16(13-30-25)15-5-7-17(27)8-6-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,30,31).
What are the key properties of ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate?
ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate has a molecular weight of 561.99 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylcarbamate is sourced from PubChem (CID 73387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).