tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate

C26H30FN5O2 — CID 168902449

IUPACtert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2)cc2cn(C)nc12
InChIInChI=1S/C26H30FN5O2/c1-16-10-17(11-19-14-30(5)28-23(16)19)18-12-20-15-32(29-24(20)22(27)13-18)21-6-8-31(9-7-21)25(33)34-26(2,3)4/h10-15,21H,6-9H2,1-5H3
InChIKeyUEFZPYQHTRYRBZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.61
Rot. Bonds2

About tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate (PubChem CID 168902449) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
PubChem CID168902449
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Nametert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2)cc2cn(C)nc12
InChIInChI=1S/C26H30FN5O2/c1-16-10-17(11-19-14-30(5)28-23(16)19)18-12-20-15-32(29-24(20)22(27)13-18)21-6-8-31(9-7-21)25(33)34-26(2,3)4/h10-15,21H,6-9H2,1-5H3
InChIKeyUEFZPYQHTRYRBZ-UHFFFAOYSA-N
XLogP5.61
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate (CID 168902449) is tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate is Cc1cc(-c2cc(F)c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2)cc2cn(C)nc12.
What is the InChIKey of tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate?
The InChIKey is UEFZPYQHTRYRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-16-10-17(11-19-14-30(5)28-23(16)19)18-12-20-15-32(29-24(20)22(27)13-18)21-6-8-31(9-7-21)25(33)34-26(2,3)4/h10-15,21H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,7-dimethylindazol-5-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168902449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).