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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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).