tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate

C20H24ClFN4O2 — CID 66954699

IUPACtert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(Cl)c(F)n3)ccn2)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-10-7-14(8-11-26)24-17-12-13(6-9-23-17)16-5-4-15(21)18(22)25-16/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,23,24)
InChIKeyMXWJELYQYLRWPU-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 66954699) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID66954699
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Nametert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(Cl)c(F)n3)ccn2)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-10-7-14(8-11-26)24-17-12-13(6-9-23-17)16-5-4-15(21)18(22)25-16/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,23,24)
InChIKeyMXWJELYQYLRWPU-UHFFFAOYSA-N
XLogP4.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 66954699) is tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(Cl)c(F)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is MXWJELYQYLRWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-10-7-14(8-11-26)24-17-12-13(6-9-23-17)16-5-4-15(21)18(22)25-16/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-chloro-6-fluoro-2-pyridinyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66954699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).