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

C31H35F2N5O7S — CID 44519481

IUPAC2-methoxyethyl 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)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C31H35F2N5O7S/c1-37(2)11-9-20-5-7-25(27(15-20)34-10-12-43-3)30(39)35-29-26-19-23(46(41,42)24-17-21(32)16-22(33)18-24)6-8-28(26)38(36-29)31(40)45-14-13-44-4/h5-8,15-19,34H,9-14H2,1-4H3,(H,35,36,39)
InChIKeyLJTKWBUYIONRQF-UHFFFAOYSA-N
MW659.71 g/mol
LogP4.19
Rot. Bonds14

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519481) has the molecular formula C31H35F2N5O7S and a molecular weight of 659.71 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519481
Molecular FormulaC31H35F2N5O7S
Molecular Weight659.71 g/mol
Exact Mass659.22
IUPAC Name2-methoxyethyl 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)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C31H35F2N5O7S/c1-37(2)11-9-20-5-7-25(27(15-20)34-10-12-43-3)30(39)35-29-26-19-23(46(41,42)24-17-21(32)16-22(33)18-24)6-8-28(26)38(36-29)31(40)45-14-13-44-4/h5-8,15-19,34H,9-14H2,1-4H3,(H,35,36,39)
InChIKeyLJTKWBUYIONRQF-UHFFFAOYSA-N
XLogP4.19
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519481) is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 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)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is LJTKWBUYIONRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O7S/c1-37(2)11-9-20-5-7-25(27(15-20)34-10-12-43-3)30(39)35-29-26-19-23(46(41,42)24-17-21(32)16-22(33)18-24)6-8-28(26)38(36-29)31(40)45-14-13-44-4/h5-8,15-19,34H,9-14H2,1-4H3,(H,35,36,39).
What are the key properties of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 659.71 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).