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

C30H25F2N3O5S — CID 58087940

IUPACN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C)cc5)c4F)c3c2)cc1
InChIInChI=1S/C30H25F2N3O5S/c1-18-3-9-22(10-4-18)41(37,38)35-26-12-11-25(31)27(28(26)32)29(36)24-17-34-30-23(24)15-20(16-33-30)19-5-7-21(8-6-19)40-14-13-39-2/h3-12,15-17,35H,13-14H2,1-2H3,(H,33,34)
InChIKeyDEASINLDOSMTOM-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.87
Rot. Bonds10

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

N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 58087940) has the molecular formula C30H25F2N3O5S and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID58087940
Molecular FormulaC30H25F2N3O5S
Molecular Weight577.61 g/mol
Exact Mass577.15
IUPAC NameN-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C)cc5)c4F)c3c2)cc1
InChIInChI=1S/C30H25F2N3O5S/c1-18-3-9-22(10-4-18)41(37,38)35-26-12-11-25(31)27(28(26)32)29(36)24-17-34-30-23(24)15-20(16-33-30)19-5-7-21(8-6-19)40-14-13-39-2/h3-12,15-17,35H,13-14H2,1-2H3,(H,33,34)
InChIKeyDEASINLDOSMTOM-UHFFFAOYSA-N
XLogP5.87
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 58087940) is N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide is COCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C)cc5)c4F)c3c2)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DEASINLDOSMTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O5S/c1-18-3-9-22(10-4-18)41(37,38)35-26-12-11-25(31)27(28(26)32)29(36)24-17-34-30-23(24)15-20(16-33-30)19-5-7-21(8-6-19)40-14-13-39-2/h3-12,15-17,35H,13-14H2,1-2H3,(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 577.61 g/mol, XLogP of 5.87, 10 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-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58087940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).