(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate

C24H30F2N8O3S2 — CID 156709379

IUPAC(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)C(C)CC)C(C)C3)cc(S(=O)(=O)NC3(C#N)CC3)cc21
InChIInChI=1S/C24H30F2N8O3S2/c1-4-14(2)22(35)33-8-7-32(12-15(33)3)18-9-16(39(36,37)31-24(13-27)5-6-24)10-19-17(18)11-30-34(19)23(29)38-21(28)20(25)26/h9-11,14-15,20,28-29,31H,4-8,12H2,1-3H3/b28-21+,29-23-
InChIKeyIKYQNNVWFYPHNG-ZDYJHWTBSA-N
MW580.69 g/mol
LogP3.21
Rot. Bonds7

About (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate

(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate (PubChem CID 156709379) has the molecular formula C24H30F2N8O3S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate
PubChem CID156709379
Molecular FormulaC24H30F2N8O3S2
Molecular Weight580.69 g/mol
Exact Mass580.19
IUPAC Name(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)C(C)CC)C(C)C3)cc(S(=O)(=O)NC3(C#N)CC3)cc21
InChIInChI=1S/C24H30F2N8O3S2/c1-4-14(2)22(35)33-8-7-32(12-15(33)3)18-9-16(39(36,37)31-24(13-27)5-6-24)10-19-17(18)11-30-34(19)23(29)38-21(28)20(25)26/h9-11,14-15,20,28-29,31H,4-8,12H2,1-3H3/b28-21+,29-23-
InChIKeyIKYQNNVWFYPHNG-ZDYJHWTBSA-N
XLogP3.21
TPSA159.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate 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 (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate?
The IUPAC name of (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate (CID 156709379) is (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate is [H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)C(C)CC)C(C)C3)cc(S(=O)(=O)NC3(C#N)CC3)cc21.
What is the InChIKey of (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate?
The InChIKey is IKYQNNVWFYPHNG-ZDYJHWTBSA-N. The full InChI is InChI=1S/C24H30F2N8O3S2/c1-4-14(2)22(35)33-8-7-32(12-15(33)3)18-9-16(39(36,37)31-24(13-27)5-6-24)10-19-17(18)11-30-34(19)23(29)38-21(28)20(25)26/h9-11,14-15,20,28-29,31H,4-8,12H2,1-3H3/b28-21+,29-23-.
What are the key properties of (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate?
(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate has a molecular weight of 580.69 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate is sourced from PubChem (CID 156709379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).