tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate

C18H18ClFN4O2 — CID 166969178

IUPACtert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2ccc(Nc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C18H18ClFN4O2/c1-18(2,3)26-17(25)24-15-9-11(5-6-12(15)16(21)23-24)22-14-7-4-10(20)8-13(14)19/h4-9,22H,1-3H3,(H2,21,23)
InChIKeySGOGNARHHOAYPW-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate

tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate (PubChem CID 166969178) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
PubChem CID166969178
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Nametert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2ccc(Nc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C18H18ClFN4O2/c1-18(2,3)26-17(25)24-15-9-11(5-6-12(15)16(21)23-24)22-14-7-4-10(20)8-13(14)19/h4-9,22H,1-3H3,(H2,21,23)
InChIKeySGOGNARHHOAYPW-UHFFFAOYSA-N
XLogP4.94
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate (CID 166969178) is tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)c2ccc(Nc3ccc(F)cc3Cl)cc21.
What is the InChIKey of tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate?
The InChIKey is SGOGNARHHOAYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-18(2,3)26-17(25)24-15-9-11(5-6-12(15)16(21)23-24)22-14-7-4-10(20)8-13(14)19/h4-9,22H,1-3H3,(H2,21,23).
What are the key properties of tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate?
tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate is sourced from PubChem (CID 166969178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).