tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile

C28H35FN8O3 — CID 164920558

IUPACtert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCCCC1.[H]/N=C(C)/C(=N\N)c1cc(OC(C)c2ccc(F)cn2)n2c(C#N)cnc2c1
InChIInChI=1S/C18H16FN7O.C10H19NO2/c1-10(21)18(25-22)12-5-16-24-9-14(7-20)26(16)17(6-12)27-11(2)15-4-3-13(19)8-23-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-6,8-9,11,21H,22H2,1-2H3;4-8H2,1-3H3/b21-10+,25-18+;
InChIKeyKJEKVKRDOUKVOA-CACCTPKFSA-N
MW550.64 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile

tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 164920558) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID164920558
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Nametert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCCCC1.[H]/N=C(C)/C(=N\N)c1cc(OC(C)c2ccc(F)cn2)n2c(C#N)cnc2c1
InChIInChI=1S/C18H16FN7O.C10H19NO2/c1-10(21)18(25-22)12-5-16-24-9-14(7-20)26(16)17(6-12)27-11(2)15-4-3-13(19)8-23-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-6,8-9,11,21H,22H2,1-2H3;4-8H2,1-3H3/b21-10+,25-18+;
InChIKeyKJEKVKRDOUKVOA-CACCTPKFSA-N
XLogP4.99
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 164920559
tert-butyl 3-[[(1Z)-1-[3-cyano-5-(1-pyridin-2-ylethoxy)imidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]azetidine-1-carboxylate
CID 164920909
tert-butyl 4-[[(1Z)-1-[5-[1-(6-chloro-3-pyridinyl)ethoxy]-3-cyanoimidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920819
tert-butyl 4-[[(1Z)-1-(3-cyano-5-methoxyimidazo[1,2-a]pyridin-7-yl)-1-hydrazinylidenepropan-2-ylidene]amino]azepane-1-carboxylate
CID 164920733
tert-butyl 4-[[(1Z)-1-[3-cyano-5-(3-methyl-1-pyridin-2-ylbutoxy)imidazo[1,2-a]pyridin-7-yl]-1-hydrazinylidenepropan-2-ylidene]amino]piperidine-1-carboxylate
CID 164920979
7-[2-(1-cyano-2-cyclopropylpiperidin-4-yl)iminopropanehydrazonoyl]-5-(1-pyridin-2-ylethoxy)imidazo[1,2-a]pyridine-3-carbonitrile
CID 164920658
7-[2-(7-azaspiro[3.5]nonan-2-ylimino)propanehydrazonoyl]-5-(1-pyridin-2-ylethoxy)imidazo[1,2-a]pyridine-3-carbonitrile
CID 164920416
5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 171830503
tert-butyl 4-[[(Z)-4-amino-3-(5-chloro-3-cyanoimidazo[1,2-a]pyridin-7-yl)but-3-en-2-ylidene]amino]piperidine-1-carboxylate
CID 164921041
tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171724900
2-[3-chloro-6-(2-iminopropanehydrazonoyl)pyrazolo[1,5-a]pyridin-4-yl]oxy-2-(5-fluoro-2-pyridinyl)ethanol;ethane;3-methylpiperidine-1-carbonitrile
CID 164921020
tert-butyl 4-[[(1Z)-1-hydrazinylidene-1-(5-methoxyimidazo[1,2-a]pyridin-7-yl)propan-2-ylidene]amino]azepane-1-carboxylate
CID 164921136

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile (CID 164920558) is tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile is CC(C)(C)OC(=O)N1CCCCC1.[H]/N=C(C)/C(=N\N)c1cc(OC(C)c2ccc(F)cn2)n2c(C#N)cnc2c1.
What is the InChIKey of tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is KJEKVKRDOUKVOA-CACCTPKFSA-N. The full InChI is InChI=1S/C18H16FN7O.C10H19NO2/c1-10(21)18(25-22)12-5-16-24-9-14(7-20)26(16)17(6-12)27-11(2)15-4-3-13(19)8-23-15;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h3-6,8-9,11,21H,22H2,1-2H3;4-8H2,1-3H3/b21-10+,25-18+;.
What are the key properties of tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile?
tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 550.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperidine-1-carboxylate;5-[1-(5-fluoro-2-pyridinyl)ethoxy]-7-(2-iminopropanehydrazonoyl)imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164920558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).