tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate

C25H29F2N3O3 — CID 57420556

IUPACtert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(COc2nn(-c3ccccc3F)c3ccc(F)cc23)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29F2N3O3/c1-24(2,3)33-23(31)29-13-7-12-25(4,15-29)16-32-22-18-14-17(26)10-11-20(18)30(28-22)21-9-6-5-8-19(21)27/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3
InChIKeyMBJKEVZXOSGOEP-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate (PubChem CID 57420556) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate
PubChem CID57420556
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Nametert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(COc2nn(-c3ccccc3F)c3ccc(F)cc23)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29F2N3O3/c1-24(2,3)33-23(31)29-13-7-12-25(4,15-29)16-32-22-18-14-17(26)10-11-20(18)30(28-22)21-9-6-5-8-19(21)27/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3
InChIKeyMBJKEVZXOSGOEP-UHFFFAOYSA-N
XLogP5.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate (CID 57420556) is tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate is CC1(COc2nn(-c3ccccc3F)c3ccc(F)cc23)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is MBJKEVZXOSGOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-24(2,3)33-23(31)29-13-7-12-25(4,15-29)16-32-22-18-14-17(26)10-11-20(18)30(28-22)21-9-6-5-8-19(21)27/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 57420556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).