tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate

C22H26FN3O2 — CID 86630231

IUPACtert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate
SMILESC[C@@H](CCc1cccc2c1cnn2-c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O2/c1-15(25-21(27)28-22(2,3)4)8-9-16-6-5-7-20-19(16)14-24-26(20)18-12-10-17(23)11-13-18/h5-7,10-15H,8-9H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyOYHFIYDDWMQLBY-HNNXBMFYSA-N
MW383.47 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate (PubChem CID 86630231) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate
PubChem CID86630231
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate
SMILESC[C@@H](CCc1cccc2c1cnn2-c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O2/c1-15(25-21(27)28-22(2,3)4)8-9-16-6-5-7-20-19(16)14-24-26(20)18-12-10-17(23)11-13-18/h5-7,10-15H,8-9H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyOYHFIYDDWMQLBY-HNNXBMFYSA-N
XLogP5.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate (CID 86630231) is tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate is C[C@@H](CCc1cccc2c1cnn2-c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate?
The InChIKey is OYHFIYDDWMQLBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-15(25-21(27)28-22(2,3)4)8-9-16-6-5-7-20-19(16)14-24-26(20)18-12-10-17(23)11-13-18/h5-7,10-15H,8-9H2,1-4H3,(H,25,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]carbamate is sourced from PubChem (CID 86630231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).