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

C26H16F4N4O4S — CID 53262440

IUPACN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)cn1
InChIInChI=1S/C26H16F4N4O4S/c1-38-22-7-2-13(10-31-22)14-8-16-17(12-33-26(16)32-11-14)25(35)23-19(29)5-6-20(24(23)30)34-39(36,37)21-9-15(27)3-4-18(21)28/h2-12,34H,1H3,(H,32,33)
InChIKeyBCEMNCUIQJWMLZ-UHFFFAOYSA-N
MW556.50 g/mol
LogP5.22
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53262440) has the molecular formula C26H16F4N4O4S and a molecular weight of 556.50 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]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53262440
Molecular FormulaC26H16F4N4O4S
Molecular Weight556.50 g/mol
Exact Mass556.08
IUPAC NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)cn1
InChIInChI=1S/C26H16F4N4O4S/c1-38-22-7-2-13(10-31-22)14-8-16-17(12-33-26(16)32-11-14)25(35)23-19(29)5-6-20(24(23)30)34-39(36,37)21-9-15(27)3-4-18(21)28/h2-12,34H,1H3,(H,32,33)
InChIKeyBCEMNCUIQJWMLZ-UHFFFAOYSA-N
XLogP5.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 53262440) is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.
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]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)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]-2,5-difluorobenzenesulfonamide?
The InChIKey is BCEMNCUIQJWMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O4S/c1-38-22-7-2-13(10-31-22)14-8-16-17(12-33-26(16)32-11-14)25(35)23-19(29)5-6-20(24(23)30)34-39(36,37)21-9-15(27)3-4-18(21)28/h2-12,34H,1H3,(H,32,33).
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]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 556.50 g/mol, XLogP of 5.22, 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]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53262440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).