methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate

C30H33F2N5O6S — CID 44519646

IUPACmethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCOCCNc1cc(CC(C)N(C)C)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H33F2N5O6S/c1-18(36(2)3)12-19-6-8-24(26(13-19)33-10-11-42-4)29(38)34-28-25-17-22(7-9-27(25)37(35-28)30(39)43-5)44(40,41)23-15-20(31)14-21(32)16-23/h6-9,13-18,33H,10-12H2,1-5H3,(H,34,35,38)
InChIKeyCJGURSCTRGOLMM-UHFFFAOYSA-N
MW629.69 g/mol
LogP4.57
Rot. Bonds11

About methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519646) has the molecular formula C30H33F2N5O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519646
Molecular FormulaC30H33F2N5O6S
Molecular Weight629.69 g/mol
Exact Mass629.21
IUPAC Namemethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCOCCNc1cc(CC(C)N(C)C)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H33F2N5O6S/c1-18(36(2)3)12-19-6-8-24(26(13-19)33-10-11-42-4)29(38)34-28-25-17-22(7-9-27(25)37(35-28)30(39)43-5)44(40,41)23-15-20(31)14-21(32)16-23/h6-9,13-18,33H,10-12H2,1-5H3,(H,34,35,38)
InChIKeyCJGURSCTRGOLMM-UHFFFAOYSA-N
XLogP4.57
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519646) is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is COCCNc1cc(CC(C)N(C)C)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is CJGURSCTRGOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O6S/c1-18(36(2)3)12-19-6-8-24(26(13-19)33-10-11-42-4)29(38)34-28-25-17-22(7-9-27(25)37(35-28)30(39)43-5)44(40,41)23-15-20(31)14-21(32)16-23/h6-9,13-18,33H,10-12H2,1-5H3,(H,34,35,38).
What are the key properties of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 629.69 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).