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

C29H21ClF2N4O4S — CID 73387725

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1cccnc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C29H21ClF2N4O4S/c1-2-12-41(39,40)36(29(38)18-4-3-11-33-14-18)24-10-9-23(31)25(26(24)32)27(37)22-16-35-28-21(22)13-19(15-34-28)17-5-7-20(30)8-6-17/h3-11,13-16H,2,12H2,1H3,(H,34,35)
InChIKeyIJFATEUEICXCJE-UHFFFAOYSA-N
MW595.03 g/mol
LogP6.17
Rot. Bonds8

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide (PubChem CID 73387725) has the molecular formula C29H21ClF2N4O4S and a molecular weight of 595.03 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide
PubChem CID73387725
Molecular FormulaC29H21ClF2N4O4S
Molecular Weight595.03 g/mol
Exact Mass594.09
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1cccnc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C29H21ClF2N4O4S/c1-2-12-41(39,40)36(29(38)18-4-3-11-33-14-18)24-10-9-23(31)25(26(24)32)27(37)22-16-35-28-21(22)13-19(15-34-28)17-5-7-20(30)8-6-17/h3-11,13-16H,2,12H2,1H3,(H,34,35)
InChIKeyIJFATEUEICXCJE-UHFFFAOYSA-N
XLogP6.17
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide 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 N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide (CID 73387725) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide is CCCS(=O)(=O)N(C(=O)c1cccnc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide?
The InChIKey is IJFATEUEICXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N4O4S/c1-2-12-41(39,40)36(29(38)18-4-3-11-33-14-18)24-10-9-23(31)25(26(24)32)27(37)22-16-35-28-21(22)13-19(15-34-28)17-5-7-20(30)8-6-17/h3-11,13-16H,2,12H2,1H3,(H,34,35).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide has a molecular weight of 595.03 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 73387725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).