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

C23H32FN3O3 — CID 126485925

IUPACtert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32FN3O3/c1-16-12-17-14-25-27(20-8-5-6-11-29-20)19(17)13-18(16)23(24)9-7-10-26(15-23)21(28)30-22(2,3)4/h12-14,20H,5-11,15H2,1-4H3
InChIKeyXVQONAKIFHANFH-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.24
Rot. Bonds2

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

tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (PubChem CID 126485925) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
PubChem CID126485925
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32FN3O3/c1-16-12-17-14-25-27(20-8-5-6-11-29-20)19(17)13-18(16)23(24)9-7-10-26(15-23)21(28)30-22(2,3)4/h12-14,20H,5-11,15H2,1-4H3
InChIKeyXVQONAKIFHANFH-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate (CID 126485925) is tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is Cc1cc2cnn(C3CCCCO3)c2cc1C1(F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is XVQONAKIFHANFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-16-12-17-14-25-27(20-8-5-6-11-29-20)19(17)13-18(16)23(24)9-7-10-26(15-23)21(28)30-22(2,3)4/h12-14,20H,5-11,15H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 5.24, 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-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126485925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).