(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate

C15H13F3N6O2S2 — CID 176620609

IUPAC(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(F)(F)F)c1nn(C)c2ccc(S(=O)(=O)NC3(C#N)CC3)cc12
InChIInChI=1S/C15H13F3N6O2S2/c1-24-10-3-2-8(28(25,26)23-14(7-19)4-5-14)6-9(10)11(22-24)12(20)27-13(21)15(16,17)18/h2-3,6,20-21,23H,4-5H2,1H3/b20-12-,21-13+
InChIKeyRSUKYYMZYHYOCC-AYRZQKSOSA-N
MW430.44 g/mol
LogP2.51
Rot. Bonds4

About (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate

(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate (PubChem CID 176620609) has the molecular formula C15H13F3N6O2S2 and a molecular weight of 430.44 g/mol. Its IUPAC name is (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate.

Molecular Properties

Compound Name(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate
PubChem CID176620609
Molecular FormulaC15H13F3N6O2S2
Molecular Weight430.44 g/mol
Exact Mass430.05
IUPAC Name(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C(F)(F)F)c1nn(C)c2ccc(S(=O)(=O)NC3(C#N)CC3)cc12
InChIInChI=1S/C15H13F3N6O2S2/c1-24-10-3-2-8(28(25,26)23-14(7-19)4-5-14)6-9(10)11(22-24)12(20)27-13(21)15(16,17)18/h2-3,6,20-21,23H,4-5H2,1H3/b20-12-,21-13+
InChIKeyRSUKYYMZYHYOCC-AYRZQKSOSA-N
XLogP2.51
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate
CID 176620763
N-(1-cyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 84599411
N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
CID 175681000
N-(1-cyanocyclopropyl)-1-methyl-7-(6-propan-2-ylsulfinyl-3-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
CID 176620652
N-(1-cyanocyclopropyl)-1-methyl-7-(5-propan-2-ylsulfinyl-2-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
CID 175681001
N-(1-cyanocyclopropyl)-7-[5-(hydroxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
CID 175681026
4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
CID 169258111
N-(1-cyanocyclopropyl)-9H-pyrido[2,3-b]indole-7-sulfonamide
CID 171460867
methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen
CID 156709383
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide
CID 168679165
1-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 168679222
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 169044860

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate?
The IUPAC name of (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate (CID 176620609) is (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate.
What is the SMILES notation for (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate?
The canonical SMILES for (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C(F)(F)F)c1nn(C)c2ccc(S(=O)(=O)NC3(C#N)CC3)cc12.
What is the InChIKey of (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate?
The InChIKey is RSUKYYMZYHYOCC-AYRZQKSOSA-N. The full InChI is InChI=1S/C15H13F3N6O2S2/c1-24-10-3-2-8(28(25,26)23-14(7-19)4-5-14)6-9(10)11(22-24)12(20)27-13(21)15(16,17)18/h2-3,6,20-21,23H,4-5H2,1H3/b20-12-,21-13+.
What are the key properties of (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate?
(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate has a molecular weight of 430.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate is sourced from PubChem (CID 176620609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).