tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate

C26H33FN4O2 — CID 91493269

IUPACtert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate
SMILESCCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)N1CCCC1
InChIInChI=1S/C26H33FN4O2/c1-5-12-30(29-13-6-7-14-29)18-22-16-19(8-10-23(22)27)20-9-11-24-21(15-20)17-28-31(24)25(32)33-26(2,3)4/h8-11,15-17H,5-7,12-14,18H2,1-4H3
InChIKeyCNKGVZCXJCUZSW-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate

tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate (PubChem CID 91493269) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate
PubChem CID91493269
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate
SMILESCCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)N1CCCC1
InChIInChI=1S/C26H33FN4O2/c1-5-12-30(29-13-6-7-14-29)18-22-16-19(8-10-23(22)27)20-9-11-24-21(15-20)17-28-31(24)25(32)33-26(2,3)4/h8-11,15-17H,5-7,12-14,18H2,1-4H3
InChIKeyCNKGVZCXJCUZSW-UHFFFAOYSA-N
XLogP5.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
tert-butyl 3-[1-(2-fluorophenyl)-1H-indazol-4-yl]-2-oxoimidazolidine-1-carboxylate
CID 118937913
N-[(4-Fluorophenyl)methyl]-5-(5-methyl-1H-indazol-1-YL)-5-oxopentanamide
CID 22510264
1-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]indazole-5-carbonitrile
CID 89827521
1-[4-[(4R)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]indazole-5-carbonitrile
CID 89827527
US10640498, Example 39
CID 130345359
US11787780, Example 190
CID 166917310
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-N-methyl-2-propylpentanamide
CID 45269254
1-[[1-(4-Fluorophenyl)indazol-5-yl]methyl]-1-methyl-3,3-dipropylurea
CID 45271789
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
CID 18525862
US9783527, Example 267
CID 118937624
tert-butyl(5R)-3-[1-(2-
CID 138961760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate (CID 91493269) is tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate is CCCN(Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)N1CCCC1.
What is the InChIKey of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate?
The InChIKey is CNKGVZCXJCUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-5-12-30(29-13-6-7-14-29)18-22-16-19(8-10-23(22)27)20-9-11-24-21(15-20)17-28-31(24)25(32)33-26(2,3)4/h8-11,15-17H,5-7,12-14,18H2,1-4H3.
What are the key properties of tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-fluoro-3-[[propyl(pyrrolidin-1-yl)amino]methyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 91493269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).