N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride

C25H20F3N5O4S — CID 87246630

IUPACN-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
SMILESCOc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc(C#N)c3F)c2F)S(=O)(=O)F)cc1
InChIInChI=1S/C25H20F3N5O4S/c1-37-18-8-5-16(6-9-18)4-2-3-13-33(38(28,35)36)21-10-7-17(14-29)24(23(21)27)32-25(34)19-11-12-31-20(15-30)22(19)26/h5-12H,2-4,13H2,1H3,(H,32,34)
InChIKeyVKTAUAGHLOTCHE-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.41
Rot. Bonds10

About N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride

N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride (PubChem CID 87246630) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
PubChem CID87246630
Molecular FormulaC25H20F3N5O4S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC NameN-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
SMILESCOc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc(C#N)c3F)c2F)S(=O)(=O)F)cc1
InChIInChI=1S/C25H20F3N5O4S/c1-37-18-8-5-16(6-9-18)4-2-3-13-33(38(28,35)36)21-10-7-17(14-29)24(23(21)27)32-25(34)19-11-12-31-20(15-30)22(19)26/h5-12H,2-4,13H2,1H3,(H,32,34)
InChIKeyVKTAUAGHLOTCHE-UHFFFAOYSA-N
XLogP4.41
TPSA136.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 89372904
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
4-amino-8-[[6-cyano-2-fluoro-3-[[3-fluoro-4-(4-methoxyphenyl)butyl]-sulfinoamino]phenyl]carbamoyl]pyrido[3,2-d]pyrimidine
CID 71207955
4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
CID 86666979
4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
CID 86675694
N-(2-cyano-6-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 107467316
N-(2,6-difluorophenyl)-4-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214633
2-(2-cyano-6-methoxyanilino)-3-fluoropyridine-4-carboxylic acid
CID 107468706
N-(3-bromo-5-methoxyphenyl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388544
1-(4-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 56675716
N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
CID 74243419
N-[6-[2-(4-fluorophenyl)ethylamino]pyridazin-3-yl]-3,5-dimethoxybenzamide
CID 113042583

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The IUPAC name of N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride (CID 87246630) is N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride.
What is the SMILES notation for N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The canonical SMILES for N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride is COc1ccc(CCCCN(c2ccc(C#N)c(NC(=O)c3ccnc(C#N)c3F)c2F)S(=O)(=O)F)cc1.
What is the InChIKey of N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
The InChIKey is VKTAUAGHLOTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c1-37-18-8-5-16(6-9-18)4-2-3-13-33(38(28,35)36)21-10-7-17(14-29)24(23(21)27)32-25(34)19-11-12-31-20(15-30)22(19)26/h5-12H,2-4,13H2,1H3,(H,32,34).
What are the key properties of N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride?
N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride has a molecular weight of 543.53 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride is sourced from PubChem (CID 87246630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).