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

C29H31F2N5O6S — CID 44519479

IUPACmethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCOCCNc1cc(CCN(C)C)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O6S/c1-35(2)11-9-18-5-7-23(25(13-18)32-10-12-41-3)28(37)33-27-24-17-21(6-8-26(24)36(34-27)29(38)42-4)43(39,40)22-15-19(30)14-20(31)16-22/h5-8,13-17,32H,9-12H2,1-4H3,(H,33,34,37)
InChIKeyWJJXBLWBXBYZTD-UHFFFAOYSA-N
MW615.66 g/mol
LogP4.18
Rot. Bonds11

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

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519479) has the molecular formula C29H31F2N5O6S and a molecular weight of 615.66 g/mol. Its IUPAC name is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519479
Molecular FormulaC29H31F2N5O6S
Molecular Weight615.66 g/mol
Exact Mass615.20
IUPAC Namemethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCOCCNc1cc(CCN(C)C)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O6S/c1-35(2)11-9-18-5-7-23(25(13-18)32-10-12-41-3)28(37)33-27-24-17-21(6-8-26(24)36(34-27)29(38)42-4)43(39,40)22-15-19(30)14-20(31)16-22/h5-8,13-17,32H,9-12H2,1-4H3,(H,33,34,37)
InChIKeyWJJXBLWBXBYZTD-UHFFFAOYSA-N
XLogP4.18
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 54.18
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)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519479) is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is COCCNc1cc(CCN(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)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is WJJXBLWBXBYZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O6S/c1-35(2)11-9-18-5-7-23(25(13-18)32-10-12-41-3)28(37)33-27-24-17-21(6-8-26(24)36(34-27)29(38)42-4)43(39,40)22-15-19(30)14-20(31)16-22/h5-8,13-17,32H,9-12H2,1-4H3,(H,33,34,37).
What are the key properties of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 615.66 g/mol, XLogP of 4.18, 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)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).