N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide

C27H23F2N5O3S — CID 24997400

IUPACN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(C)C)cc5)c4F)c3c2)[nH]1
InChIInChI=1S/C27H23F2N5O3S/c1-14(2)16-4-6-18(7-5-16)38(36,37)34-22-9-8-21(28)23(24(22)29)25(35)20-13-32-27-19(20)10-17(12-31-27)26-30-11-15(3)33-26/h4-14,34H,1-3H3,(H,30,33)(H,31,32)
InChIKeyWBNCDZDHXCHQGZ-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.69
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide

N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 24997400) has the molecular formula C27H23F2N5O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID24997400
Molecular FormulaC27H23F2N5O3S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC NameN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(C)C)cc5)c4F)c3c2)[nH]1
InChIInChI=1S/C27H23F2N5O3S/c1-14(2)16-4-6-18(7-5-16)38(36,37)34-22-9-8-21(28)23(24(22)29)25(35)20-13-32-27-19(20)10-17(12-31-27)26-30-11-15(3)33-26/h4-14,34H,1-3H3,(H,30,33)(H,31,32)
InChIKeyWBNCDZDHXCHQGZ-UHFFFAOYSA-N
XLogP5.69
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide 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-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide (CID 24997400) is N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide is Cc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(C)C)cc5)c4F)c3c2)[nH]1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is WBNCDZDHXCHQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3S/c1-14(2)16-4-6-18(7-5-16)38(36,37)34-22-9-8-21(28)23(24(22)29)25(35)20-13-32-27-19(20)10-17(12-31-27)26-30-11-15(3)33-26/h4-14,34H,1-3H3,(H,30,33)(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 24997400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).