tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

C25H24F3N5O3 — CID 67234219

IUPACtert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)C(F)(F)C1
InChIInChI=1S/C25H24F3N5O3/c1-24(2,3)36-23(34)32-11-9-19(25(27,28)14-32)35-18-13-16(26)12-15-7-8-17(29-21(15)18)22-31-30-20-6-4-5-10-33(20)22/h4-8,10,12-13,19H,9,11,14H2,1-3H3
InChIKeySSZUYEXWVUSTGD-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 67234219) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
PubChem CID67234219
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)C(F)(F)C1
InChIInChI=1S/C25H24F3N5O3/c1-24(2,3)36-23(34)32-11-9-19(25(27,28)14-32)35-18-13-16(26)12-15-7-8-17(29-21(15)18)22-31-30-20-6-4-5-10-33(20)22/h4-8,10,12-13,19H,9,11,14H2,1-3H3
InChIKeySSZUYEXWVUSTGD-UHFFFAOYSA-N
XLogP5.11
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (CID 67234219) is tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The InChIKey is SSZUYEXWVUSTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-24(2,3)36-23(34)32-11-9-19(25(27,28)14-32)35-18-13-16(26)12-15-7-8-17(29-21(15)18)22-31-30-20-6-4-5-10-33(20)22/h4-8,10,12-13,19H,9,11,14H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[6-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67234219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).