N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide

C18H14F2N4O3S — CID 66646894

IUPACN-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccc(C#N)c23)c1F
InChIInChI=1S/C18H14F2N4O3S/c1-9(2)28(26,27)24-13-4-3-12(19)15(16(13)20)17(25)11-8-23-18-14(11)10(7-21)5-6-22-18/h3-6,8-9,24H,1-2H3,(H,22,23)
InChIKeySWUPNAWTFBMPSN-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.09
Rot. Bonds5

About N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide

N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide (PubChem CID 66646894) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
PubChem CID66646894
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC NameN-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccc(C#N)c23)c1F
InChIInChI=1S/C18H14F2N4O3S/c1-9(2)28(26,27)24-13-4-3-12(19)15(16(13)20)17(25)11-8-23-18-14(11)10(7-21)5-6-22-18/h3-6,8-9,24H,1-2H3,(H,22,23)
InChIKeySWUPNAWTFBMPSN-UHFFFAOYSA-N
XLogP3.09
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide 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-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide (CID 66646894) is N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3nccc(C#N)c23)c1F.
What is the InChIKey of N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide?
The InChIKey is SWUPNAWTFBMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c1-9(2)28(26,27)24-13-4-3-12(19)15(16(13)20)17(25)11-8-23-18-14(11)10(7-21)5-6-22-18/h3-6,8-9,24H,1-2H3,(H,22,23).
What are the key properties of N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide?
N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide has a molecular weight of 404.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide is sourced from PubChem (CID 66646894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).