methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen

C20H24F2N8O4S2 — CID 156709383

IUPACmethyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen
SMILES[H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)OC)CC3)cc(S(=O)(=O)NC3(C#N)CC3)cc21.[H][H]
InChIInChI=1S/C20H22F2N8O4S2.H2/c1-34-19(31)29-6-4-28(5-7-29)14-8-12(36(32,33)27-20(11-23)2-3-20)9-15-13(14)10-26-30(15)18(25)35-17(24)16(21)22;/h8-10,16,24-25,27H,2-7H2,1H3;1H/b24-17+,25-18-;
InChIKeyALAJSDINNBYKOW-KTZAEAIZSA-N
MW542.59 g/mol
LogP2.26
Rot. Bonds5

About methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen

methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen (PubChem CID 156709383) has the molecular formula C20H24F2N8O4S2 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen
PubChem CID156709383
Molecular FormulaC20H24F2N8O4S2
Molecular Weight542.59 g/mol
Exact Mass542.13
IUPAC Namemethyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen
SMILES[H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)OC)CC3)cc(S(=O)(=O)NC3(C#N)CC3)cc21.[H][H]
InChIInChI=1S/C20H22F2N8O4S2.H2/c1-34-19(31)29-6-4-28(5-7-29)14-8-12(36(32,33)27-20(11-23)2-3-20)9-15-13(14)10-26-30(15)18(25)35-17(24)16(21)22;/h8-10,16,24-25,27H,2-7H2,1H3;1H/b24-17+,25-18-;
InChIKeyALAJSDINNBYKOW-KTZAEAIZSA-N
XLogP2.26
TPSA168.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate
CID 156709379
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(4-propanoylpiperazin-1-yl)indazole-5-sulfonamide
CID 168679178
N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169038494
4-[(8aR)-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-6-sulfonamide;4-[(8aS)-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-6-sulfonamide
CID 167677216
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
2-(dimethylamino)ethyl 4-[1-chloro-6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carboxylate
CID 178118084
N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169032113
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679176
(2,2,2-trifluoroethanimidoyl) 5-[(1-cyanocyclopropyl)sulfamoyl]-1-methylindazole-3-carboximidothioate
CID 176620609
2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid
CID 170567031
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
CID 175680958
N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide
CID 169032035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen?
The IUPAC name of methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen (CID 156709383) is methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen is [H]/N=C(\S/C(=N/[H])C(F)F)n1ncc2c(N3CCN(C(=O)OC)CC3)cc(S(=O)(=O)NC3(C#N)CC3)cc21.[H][H].
What is the InChIKey of methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen?
The InChIKey is ALAJSDINNBYKOW-KTZAEAIZSA-N. The full InChI is InChI=1S/C20H22F2N8O4S2.H2/c1-34-19(31)29-6-4-28(5-7-29)14-8-12(36(32,33)27-20(11-23)2-3-20)9-15-13(14)10-26-30(15)18(25)35-17(24)16(21)22;/h8-10,16,24-25,27H,2-7H2,1H3;1H/b24-17+,25-18-;.
What are the key properties of methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen?
methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen has a molecular weight of 542.59 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(1-cyanocyclopropyl)sulfamoyl]-1-[C-(2,2-difluoroethanimidoyl)sulfanylcarbonimidoyl]indazol-4-yl]piperazine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 156709383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).