N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide

C20H12F4N4OS — CID 138718290

IUPACN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(F)cc(F)c3)c2F)cnc1N
InChIInChI=1S/C20H12F4N4OS/c21-13-6-14(22)8-15(7-13)30(29)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-25)20(26)27-10-11/h3-10,25,28H,(H2,26,27)/b25-9+
InChIKeyHAGHPOZWASDRNV-YCPBAFNGSA-N
MW432.40 g/mol
LogP3.75
Rot. Bonds4

About N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide (PubChem CID 138718290) has the molecular formula C20H12F4N4OS and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide
PubChem CID138718290
Molecular FormulaC20H12F4N4OS
Molecular Weight432.40 g/mol
Exact Mass432.07
IUPAC NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(F)cc(F)c3)c2F)cnc1N
InChIInChI=1S/C20H12F4N4OS/c21-13-6-14(22)8-15(7-13)30(29)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-25)20(26)27-10-11/h3-10,25,28H,(H2,26,27)/b25-9+
InChIKeyHAGHPOZWASDRNV-YCPBAFNGSA-N
XLogP3.75
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-chlorobenzenesulfinamide
CID 134260500
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
CID 134260439
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfinamide
CID 138718341
5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
CID 134260634
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
CID 138700253
3-methanimidoyl-5-[2-[2-(methylamino)-4-pyridinyl]ethynyl]pyridin-2-amine
CID 144888773
2-amino-5-(2-phenylethynyl)pyridine-3-carbaldehyde
CID 123441309
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide?
The IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide (CID 138718290) is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide.
What is the SMILES notation for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide?
The canonical SMILES for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide is [H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(F)cc(F)c3)c2F)cnc1N.
What is the InChIKey of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide?
The InChIKey is HAGHPOZWASDRNV-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H12F4N4OS/c21-13-6-14(22)8-15(7-13)30(29)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-25)20(26)27-10-11/h3-10,25,28H,(H2,26,27)/b25-9+.
What are the key properties of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide?
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide has a molecular weight of 432.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3,5-difluorobenzenesulfinamide is sourced from PubChem (CID 138718290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).