tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

C23H32FN3O3 — CID 135273503

IUPACtert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C23H32FN3O3/c1-15-11-16-13-25-27(21-7-5-6-10-29-21)20(16)12-18(15)17-8-9-26(14-19(17)24)22(28)30-23(2,3)4/h11-13,17,19,21H,5-10,14H2,1-4H3
InChIKeyXNLWJVAALKRWJJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (PubChem CID 135273503) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
PubChem CID135273503
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C23H32FN3O3/c1-15-11-16-13-25-27(21-7-5-6-10-29-21)20(16)12-18(15)17-8-9-26(14-19(17)24)22(28)30-23(2,3)4/h11-13,17,19,21H,5-10,14H2,1-4H3
InChIKeyXNLWJVAALKRWJJ-UHFFFAOYSA-N
XLogP5.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (CID 135273503) is tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is Cc1cc2cnn(C3CCCCO3)c2cc1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is XNLWJVAALKRWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-15-11-16-13-25-27(21-7-5-6-10-29-21)20(16)12-18(15)17-8-9-26(14-19(17)24)22(28)30-23(2,3)4/h11-13,17,19,21H,5-10,14H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135273503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).