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

C21H12BrF5N4OS — CID 134260439

IUPACN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(Br)cc(C(F)(F)F)c3)c2F)cnc1N
InChIInChI=1S/C21H12BrF5N4OS/c22-14-6-13(21(25,26)27)7-15(8-14)33(32)31-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-28)20(29)30-10-11/h3-10,28,31H,(H2,29,30)/b28-9+
InChIKeySZGZCNKTEGSYNO-HIUVJMHLSA-N
MW543.32 g/mol
LogP5.26
Rot. Bonds4

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

N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide (PubChem CID 134260439) has the molecular formula C21H12BrF5N4OS and a molecular weight of 543.32 g/mol. Its IUPAC name is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
PubChem CID134260439
Molecular FormulaC21H12BrF5N4OS
Molecular Weight543.32 g/mol
Exact Mass541.98
IUPAC NameN-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide
SMILES[H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(Br)cc(C(F)(F)F)c3)c2F)cnc1N
InChIInChI=1S/C21H12BrF5N4OS/c22-14-6-13(21(25,26)27)7-15(8-14)33(32)31-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-28)20(29)30-10-11/h3-10,28,31H,(H2,29,30)/b28-9+
InChIKeySZGZCNKTEGSYNO-HIUVJMHLSA-N
XLogP5.26
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.32
LogP ≤ 55.26
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]-3,5-difluorobenzenesulfinamide
CID 138718290
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]-2-chloro-6-methylbenzenesulfinamide
CID 138718341
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-4-methoxybenzenesulfonamide
CID 138700253
5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
CID 134260634
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
5-methanimidoyl-2-(trifluoromethyl)pyridin-4-amine
CID 167506610
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide (CID 134260439) is N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide is [H]/N=C/c1cc(C#Cc2c(F)ccc(NS(=O)c3cc(Br)cc(C(F)(F)F)c3)c2F)cnc1N.
What is the InChIKey of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide?
The InChIKey is SZGZCNKTEGSYNO-HIUVJMHLSA-N. The full InChI is InChI=1S/C21H12BrF5N4OS/c22-14-6-13(21(25,26)27)7-15(8-14)33(32)31-18-4-3-17(23)16(19(18)24)2-1-11-5-12(9-28)20(29)30-10-11/h3-10,28,31H,(H2,29,30)/b28-9+.
What are the key properties of N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide?
N-[3-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-3-bromo-5-(trifluoromethyl)benzenesulfinamide has a molecular weight of 543.32 g/mol, XLogP of 5.26, 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-bromo-5-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 134260439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).