2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride

C21H24ClF3N6O4S — CID 86595390

IUPAC2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride
SMILESCS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F.Cl
InChIInChI=1S/C21H23F3N6O4S.ClH/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27;/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30);1H
InChIKeyPYDAEBFKTPASAY-UHFFFAOYSA-N
MW548.98 g/mol
LogP1.59
Rot. Bonds11

About 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride

2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride (PubChem CID 86595390) has the molecular formula C21H24ClF3N6O4S and a molecular weight of 548.98 g/mol. Its IUPAC name is 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride
PubChem CID86595390
Molecular FormulaC21H24ClF3N6O4S
Molecular Weight548.98 g/mol
Exact Mass548.12
IUPAC Name2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride
SMILESCS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F.Cl
InChIInChI=1S/C21H23F3N6O4S.ClH/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27;/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30);1H
InChIKeyPYDAEBFKTPASAY-UHFFFAOYSA-N
XLogP1.59
TPSA172.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.98
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride?
The IUPAC name of 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride (CID 86595390) is 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride is CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCON=C(N)N)c1F.Cl.
What is the InChIKey of 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride?
The InChIKey is PYDAEBFKTPASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S.ClH/c1-35(32,33)17-5-3-2-4-15(17)21(23,24)12-29-16-7-6-13(11-25)14(19(16)22)10-18(31)28-8-9-34-30-20(26)27;/h2-7,29H,8-10,12H2,1H3,(H,28,31)(H4,26,27,30);1H.
What are the key properties of 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride?
2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride has a molecular weight of 548.98 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride is sourced from PubChem (CID 86595390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).