tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate

C25H27F2N5O2 — CID 168902405

IUPACtert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc(F)c2n1
InChIInChI=1S/C25H27F2N5O2/c1-25(2,3)34-24(33)31-7-5-19(6-8-31)32-14-18-10-16(12-21(27)23(18)29-32)15-9-17-13-30(4)28-22(17)20(26)11-15/h9-14,19H,5-8H2,1-4H3
InChIKeyCNJMEASBZCZTEX-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate (PubChem CID 168902405) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate
PubChem CID168902405
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc(F)c2n1
InChIInChI=1S/C25H27F2N5O2/c1-25(2,3)34-24(33)31-7-5-19(6-8-31)32-14-18-10-16(12-21(27)23(18)29-32)15-9-17-13-30(4)28-22(17)20(26)11-15/h9-14,19H,5-8H2,1-4H3
InChIKeyCNJMEASBZCZTEX-UHFFFAOYSA-N
XLogP5.44
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate (CID 168902405) is tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate is Cn1cc2cc(-c3cc(F)c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)cc4c3)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CNJMEASBZCZTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-25(2,3)34-24(33)31-7-5-19(6-8-31)32-14-18-10-16(12-21(27)23(18)29-32)15-9-17-13-30(4)28-22(17)20(26)11-15/h9-14,19H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168902405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).