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

C27H18F4N4O5S — CID 53262442

IUPACN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1
InChIInChI=1S/C27H18F4N4O5S/c1-39-22-8-4-15(27(34-22)40-2)13-9-16-17(12-33-26(16)32-11-13)25(36)23-19(30)6-7-20(24(23)31)35-41(37,38)21-10-14(28)3-5-18(21)29/h3-12,35H,1-2H3,(H,32,33)
InChIKeyUMZJEMSCFIBLFF-UHFFFAOYSA-N
MW586.52 g/mol
LogP5.23
Rot. Bonds8

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

N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53262442) has the molecular formula C27H18F4N4O5S and a molecular weight of 586.52 g/mol. Its IUPAC name is N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53262442
Molecular FormulaC27H18F4N4O5S
Molecular Weight586.52 g/mol
Exact Mass586.09
IUPAC NameN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1
InChIInChI=1S/C27H18F4N4O5S/c1-39-22-8-4-15(27(34-22)40-2)13-9-16-17(12-33-26(16)32-11-13)25(36)23-19(30)6-7-20(24(23)31)35-41(37,38)21-10-14(28)3-5-18(21)29/h3-12,35H,1-2H3,(H,32,33)
InChIKeyUMZJEMSCFIBLFF-UHFFFAOYSA-N
XLogP5.23
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53262442) is N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1.
What is the InChIKey of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is UMZJEMSCFIBLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O5S/c1-39-22-8-4-15(27(34-22)40-2)13-9-16-17(12-33-26(16)32-11-13)25(36)23-19(30)6-7-20(24(23)31)35-41(37,38)21-10-14(28)3-5-18(21)29/h3-12,35H,1-2H3,(H,32,33).
What are the key properties of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 586.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53262442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).