tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate

C24H28F3N5O4S — CID 90980000

IUPACtert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NS(=O)(=O)C(F)(F)F)cc4)C3)ccc21
InChIInChI=1S/C24H28F3N5O4S/c1-23(2,3)36-22(33)32-21-11-8-18(13-16(21)14-28-32)29-19-5-4-12-31(15-19)20-9-6-17(7-10-20)30-37(34,35)24(25,26)27/h6-11,13-14,19,29-30H,4-5,12,15H2,1-3H3
InChIKeyMJIUJIRALUMDTK-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate (PubChem CID 90980000) has the molecular formula C24H28F3N5O4S and a molecular weight of 539.58 g/mol. Its IUPAC name is tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
PubChem CID90980000
Molecular FormulaC24H28F3N5O4S
Molecular Weight539.58 g/mol
Exact Mass539.18
IUPAC Nametert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NS(=O)(=O)C(F)(F)F)cc4)C3)ccc21
InChIInChI=1S/C24H28F3N5O4S/c1-23(2,3)36-22(33)32-21-11-8-18(13-16(21)14-28-32)29-19-5-4-12-31(15-19)20-9-6-17(7-10-20)30-37(34,35)24(25,26)27/h6-11,13-14,19,29-30H,4-5,12,15H2,1-3H3
InChIKeyMJIUJIRALUMDTK-UHFFFAOYSA-N
XLogP5.16
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate (CID 90980000) is tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NS(=O)(=O)C(F)(F)F)cc4)C3)ccc21.
What is the InChIKey of tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The InChIKey is MJIUJIRALUMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4S/c1-23(2,3)36-22(33)32-21-11-8-18(13-16(21)14-28-32)29-19-5-4-12-31(15-19)20-9-6-17(7-10-20)30-37(34,35)24(25,26)27/h6-11,13-14,19,29-30H,4-5,12,15H2,1-3H3.
What are the key properties of tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate has a molecular weight of 539.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-[4-(trifluoromethylsulfonylamino)phenyl]piperidin-3-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 90980000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).