tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate

C21H22FIN4O4S — CID 67083644

IUPACtert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21
InChIInChI=1S/C21H22FIN4O4S/c1-21(2,3)31-20(28)27-18-9-8-17(26-32(29,30)13-5-6-13)19(14(18)11-24-27)25-16-7-4-12(23)10-15(16)22/h4,7-11,13,25-26H,5-6H2,1-3H3
InChIKeyUWRIJKKZNCLMMP-UHFFFAOYSA-N
MW572.40 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate

tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate (PubChem CID 67083644) has the molecular formula C21H22FIN4O4S and a molecular weight of 572.40 g/mol. Its IUPAC name is tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
PubChem CID67083644
Molecular FormulaC21H22FIN4O4S
Molecular Weight572.40 g/mol
Exact Mass572.04
IUPAC Nametert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21
InChIInChI=1S/C21H22FIN4O4S/c1-21(2,3)31-20(28)27-18-9-8-17(26-32(29,30)13-5-6-13)19(14(18)11-24-27)25-16-7-4-12(23)10-15(16)22/h4,7-11,13,25-26H,5-6H2,1-3H3
InChIKeyUWRIJKKZNCLMMP-UHFFFAOYSA-N
XLogP5.21
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate
CID 90757801
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
CID 163679019
tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538783
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
CID 164842725
tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
CID 135382834
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 67073867
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate (CID 67083644) is tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)ccc21.
What is the InChIKey of tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate?
The InChIKey is UWRIJKKZNCLMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O4S/c1-21(2,3)31-20(28)27-18-9-8-17(26-32(29,30)13-5-6-13)19(14(18)11-24-27)25-16-7-4-12(23)10-15(16)22/h4,7-11,13,25-26H,5-6H2,1-3H3.
What are the key properties of tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate?
tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate has a molecular weight of 572.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate is sourced from PubChem (CID 67083644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).