N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

C35H41F4N7O5S3 — CID 167251427

IUPACN-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc(C#N)n4COCCS(C)(C)C)nn(COCCS(C)(C)C)c3c2F)c1F
InChIInChI=1S/C35H41F4N7O5S3/c1-49-35-28(16-22(36)18-42-35)54(47,48)44-27-11-10-26(37)29(31(27)39)24-8-9-25-32(43-46(33(25)30(24)38)21-51-13-15-53(5,6)7)34-41-19-23(17-40)45(34)20-50-12-14-52(2,3)4/h8-11,16,18-19,44H,12-15,20-21H2,1-7H3
InChIKeyOQPLWEASEHMEIN-UHFFFAOYSA-N
MW811.95 g/mol
LogP6.54
Rot. Bonds16

About N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (PubChem CID 167251427) has the molecular formula C35H41F4N7O5S3 and a molecular weight of 811.95 g/mol. Its IUPAC name is N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
PubChem CID167251427
Molecular FormulaC35H41F4N7O5S3
Molecular Weight811.95 g/mol
Exact Mass811.23
IUPAC NameN-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc(C#N)n4COCCS(C)(C)C)nn(COCCS(C)(C)C)c3c2F)c1F
InChIInChI=1S/C35H41F4N7O5S3/c1-49-35-28(16-22(36)18-42-35)54(47,48)44-27-11-10-26(37)29(31(27)39)24-8-9-25-32(43-46(33(25)30(24)38)21-51-13-15-53(5,6)7)34-41-19-23(17-40)45(34)20-50-12-14-52(2,3)4/h8-11,16,18-19,44H,12-15,20-21H2,1-7H3
InChIKeyOQPLWEASEHMEIN-UHFFFAOYSA-N
XLogP6.54
TPSA146.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.95
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide with MolForge

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Related Compounds

7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
CID 167251211
N-[2,4-difluoro-3-[5-fluoro-1-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164594495
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251058
N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465839
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-N-[3-hydroxy-2-(hydroxymethyl)propyl]-2H-indazole-3-carboxamide
CID 167251230
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-N-(1-methylpyrazol-4-yl)-2H-indazole-3-carboxamide
CID 167251195
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-N-[3-(dimethylamino)propyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251218
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-N-piperidin-4-yl-2H-indazole-3-carboxamide
CID 167251073
6-[2,6-difluoro-3-[(6-fluoro-1-oxo-2,3-dihydroinden-4-yl)sulfonylamino]phenyl]-7-fluoro-N-methyl-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 155711390
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[2,4-difluoro-3-[1-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]imidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
CID 164594867
6-[3-[(5-cyano-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
CID 164593981

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (CID 167251427) is N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is COc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc(C#N)n4COCCS(C)(C)C)nn(COCCS(C)(C)C)c3c2F)c1F.
What is the InChIKey of N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The InChIKey is OQPLWEASEHMEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N7O5S3/c1-49-35-28(16-22(36)18-42-35)54(47,48)44-27-11-10-26(37)29(31(27)39)24-8-9-25-32(43-46(33(25)30(24)38)21-51-13-15-53(5,6)7)34-41-19-23(17-40)45(34)20-50-12-14-52(2,3)4/h8-11,16,18-19,44H,12-15,20-21H2,1-7H3.
What are the key properties of N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide has a molecular weight of 811.95 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-cyano-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]-7-fluoro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazol-6-yl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 167251427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).