N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide

C27H20F2N4O4S — CID 58087943

IUPACN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1
InChIInChI=1S/C27H20F2N4O4S/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16/h3-14,33H,1-2H3,(H,31,32)
InChIKeyFYPRMJRKQPDRPE-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.25
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide

N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 58087943) has the molecular formula C27H20F2N4O4S and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide
PubChem CID58087943
Molecular FormulaC27H20F2N4O4S
Molecular Weight534.54 g/mol
Exact Mass534.12
IUPAC NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1
InChIInChI=1S/C27H20F2N4O4S/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16/h3-14,33H,1-2H3,(H,31,32)
InChIKeyFYPRMJRKQPDRPE-UHFFFAOYSA-N
XLogP5.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide 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-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide (CID 58087943) is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The InChIKey is FYPRMJRKQPDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4S/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16/h3-14,33H,1-2H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 534.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 58087943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).