tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate

C22H23FIN3O4S — CID 58374313

IUPACtert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21
InChIInChI=1S/C22H23FIN3O4S/c1-22(2,3)31-21(28)27-20-9-8-19(26-32(29,30)15-6-7-15)16(17(20)12-25-27)10-13-4-5-14(24)11-18(13)23/h4-5,8-9,11-12,15,26H,6-7,10H2,1-3H3
InChIKeyUFBGJUQMLLWIDC-UHFFFAOYSA-N
MW571.41 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate

tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate (PubChem CID 58374313) has the molecular formula C22H23FIN3O4S and a molecular weight of 571.41 g/mol. Its IUPAC name is tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
PubChem CID58374313
Molecular FormulaC22H23FIN3O4S
Molecular Weight571.41 g/mol
Exact Mass571.04
IUPAC Nametert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21
InChIInChI=1S/C22H23FIN3O4S/c1-22(2,3)31-21(28)27-20-9-8-19(26-32(29,30)15-6-7-15)16(17(20)12-25-27)10-13-4-5-14(24)11-18(13)23/h4-5,8-9,11-12,15,26H,6-7,10H2,1-3H3
InChIKeyUFBGJUQMLLWIDC-UHFFFAOYSA-N
XLogP5.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate (CID 58374313) is tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21.
What is the InChIKey of tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate?
The InChIKey is UFBGJUQMLLWIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN3O4S/c1-22(2,3)31-21(28)27-20-9-8-19(26-32(29,30)15-6-7-15)16(17(20)12-25-27)10-13-4-5-14(24)11-18(13)23/h4-5,8-9,11-12,15,26H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate?
tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate has a molecular weight of 571.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyclopropylsulfonylamino)-4-[(2-fluoro-4-iodophenyl)methyl]indazole-1-carboxylate is sourced from PubChem (CID 58374313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).