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

C32H37F2N5O7S — CID 44519645

IUPAC2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H37F2N5O7S/c1-5-45-14-15-46-32(41)39-29-9-7-24(47(42,43)25-18-22(33)17-23(34)19-25)20-27(29)30(37-39)36-31(40)26-8-6-21(10-12-38(2)3)16-28(26)35-11-13-44-4/h6-9,16-20,35H,5,10-15H2,1-4H3,(H,36,37,40)
InChIKeyPTCFFIPNTCCNJV-UHFFFAOYSA-N
MW673.74 g/mol
LogP4.58
Rot. Bonds15

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

2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519645) has the molecular formula C32H37F2N5O7S and a molecular weight of 673.74 g/mol. Its IUPAC name is 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519645
Molecular FormulaC32H37F2N5O7S
Molecular Weight673.74 g/mol
Exact Mass673.24
IUPAC Name2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
SMILESCCOCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H37F2N5O7S/c1-5-45-14-15-46-32(41)39-29-9-7-24(47(42,43)25-18-22(33)17-23(34)19-25)20-27(29)30(37-39)36-31(40)26-8-6-21(10-12-38(2)3)16-28(26)35-11-13-44-4/h6-9,16-20,35H,5,10-15H2,1-4H3,(H,36,37,40)
InChIKeyPTCFFIPNTCCNJV-UHFFFAOYSA-N
XLogP4.58
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 54.58
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-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519645) is 2-ethoxyethyl 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-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is CCOCCOC(=O)n1nc(NC(=O)c2ccc(CCN(C)C)cc2NCCOC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is PTCFFIPNTCCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O7S/c1-5-45-14-15-46-32(41)39-29-9-7-24(47(42,43)25-18-22(33)17-23(34)19-25)20-27(29)30(37-39)36-31(40)26-8-6-21(10-12-38(2)3)16-28(26)35-11-13-44-4/h6-9,16-20,35H,5,10-15H2,1-4H3,(H,36,37,40).
What are the key properties of 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 673.74 g/mol, XLogP of 4.58, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).