tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate

C22H29FN4O2 — CID 58793939

IUPACtert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NCc2cccnc2)c2ccc(F)cn2)CC1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-11-8-17(9-12-27)20(19-7-6-18(23)15-25-19)26-14-16-5-4-10-24-13-16/h4-7,10,13,15,17,20,26H,8-9,11-12,14H2,1-3H3
InChIKeyOCMKAWKTULPKGA-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 58793939) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID58793939
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Nametert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NCc2cccnc2)c2ccc(F)cn2)CC1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-11-8-17(9-12-27)20(19-7-6-18(23)15-25-19)26-14-16-5-4-10-24-13-16/h4-7,10,13,15,17,20,26H,8-9,11-12,14H2,1-3H3
InChIKeyOCMKAWKTULPKGA-UHFFFAOYSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate (CID 58793939) is tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NCc2cccnc2)c2ccc(F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is OCMKAWKTULPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-22(2,3)29-21(28)27-11-8-17(9-12-27)20(19-7-6-18(23)15-25-19)26-14-16-5-4-10-24-13-16/h4-7,10,13,15,17,20,26H,8-9,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58793939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).