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

C32H37F2N5O7S — CID 44519648

IUPAC2-methoxyethyl 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)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C32H37F2N5O7S/c1-20(38(2)3)14-21-6-8-26(28(15-21)35-10-11-44-4)31(40)36-30-27-19-24(47(42,43)25-17-22(33)16-23(34)18-25)7-9-29(27)39(37-30)32(41)46-13-12-45-5/h6-9,15-20,35H,10-14H2,1-5H3,(H,36,37,40)
InChIKeyIUDDYWKCIDTCKU-UHFFFAOYSA-N
MW673.74 g/mol
LogP4.58
Rot. Bonds14

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

2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (PubChem CID 44519648) has the molecular formula C32H37F2N5O7S and a molecular weight of 673.74 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate
PubChem CID44519648
Molecular FormulaC32H37F2N5O7S
Molecular Weight673.74 g/mol
Exact Mass673.24
IUPAC Name2-methoxyethyl 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)OCCOC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C32H37F2N5O7S/c1-20(38(2)3)14-21-6-8-26(28(15-21)35-10-11-44-4)31(40)36-30-27-19-24(47(42,43)25-17-22(33)16-23(34)18-25)7-9-29(27)39(37-30)32(41)46-13-12-45-5/h6-9,15-20,35H,10-14H2,1-5H3,(H,36,37,40)
InChIKeyIUDDYWKCIDTCKU-UHFFFAOYSA-N
XLogP4.58
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
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-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The IUPAC name of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate (CID 44519648) is 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 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)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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
The InChIKey is IUDDYWKCIDTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O7S/c1-20(38(2)3)14-21-6-8-26(28(15-21)35-10-11-44-4)31(40)36-30-27-19-24(47(42,43)25-17-22(33)16-23(34)18-25)7-9-29(27)39(37-30)32(41)46-13-12-45-5/h6-9,15-20,35H,10-14H2,1-5H3,(H,36,37,40).
What are the key properties of 2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate?
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 673.74 g/mol, XLogP of 4.58, 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)propyl]-2-(2-methoxyethylamino)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 44519648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).