N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C21H21F4N7O2S — CID 155563223

IUPACN-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@](=O)(=NCC(F)(F)F)N(C)C(N)=N2)c1
InChIInChI=1S/C21H21F4N7O2S/c1-12-6-13(8-26)9-28-17(12)18(33)30-14-4-5-16(22)15(7-14)20(2)11-35(34,29-10-21(23,24)25)32(3)19(27)31-20/h4-7,9H,10-11H2,1-3H3,(H2,27,31)(H,30,33)/t20-,35+/m0/s1
InChIKeyOOHXZINQBNNEIN-NFVVUBBGSA-N
MW511.51 g/mol
LogP3.07
Rot. Bonds4

About N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 155563223) has the molecular formula C21H21F4N7O2S and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID155563223
Molecular FormulaC21H21F4N7O2S
Molecular Weight511.51 g/mol
Exact Mass511.14
IUPAC NameN-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@](=O)(=NCC(F)(F)F)N(C)C(N)=N2)c1
InChIInChI=1S/C21H21F4N7O2S/c1-12-6-13(8-26)9-28-17(12)18(33)30-14-4-5-16(22)15(7-14)20(2)11-35(34,29-10-21(23,24)25)32(3)19(27)31-20/h4-7,9H,10-11H2,1-3H3,(H2,27,31)(H,30,33)/t20-,35+/m0/s1
InChIKeyOOHXZINQBNNEIN-NFVVUBBGSA-N
XLogP3.07
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 155563223) is N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@](=O)(=NCC(F)(F)F)N(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is OOHXZINQBNNEIN-NFVVUBBGSA-N. The full InChI is InChI=1S/C21H21F4N7O2S/c1-12-6-13(8-26)9-28-17(12)18(33)30-14-4-5-16(22)15(7-14)20(2)11-35(34,29-10-21(23,24)25)32(3)19(27)31-20/h4-7,9H,10-11H2,1-3H3,(H2,27,31)(H,30,33)/t20-,35+/m0/s1.
What are the key properties of N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5R)-3-amino-2,5-dimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 155563223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).