[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine

C22H21F2N5O2 — CID 123662398

IUPAC[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine
SMILESNCc1cc2cc(-c3ccc(CN4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1
InChIInChI=1S/C22H21F2N5O2/c23-22(24)3-5-29(6-4-22)12-14-1-2-19(26-11-14)15-7-16-8-17(10-25)31-20(16)18(9-15)21-28-27-13-30-21/h1-2,7-9,11,13H,3-6,10,12,25H2
InChIKeyGPEUVSNWQMLKSX-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.23
Rot. Bonds5

About [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine

[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine (PubChem CID 123662398) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine
PubChem CID123662398
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine
SMILESNCc1cc2cc(-c3ccc(CN4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1
InChIInChI=1S/C22H21F2N5O2/c23-22(24)3-5-29(6-4-22)12-14-1-2-19(26-11-14)15-7-16-8-17(10-25)31-20(16)18(9-15)21-28-27-13-30-21/h1-2,7-9,11,13H,3-6,10,12,25H2
InChIKeyGPEUVSNWQMLKSX-UHFFFAOYSA-N
XLogP4.23
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine with MolForge

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Related Compounds

4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
2-(Difluoromethyl)-5-[6-[(2-phenyl-4-pyridinyl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290321
2-[2-(1-benzofuran-5-yl)pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
CID 69272582
5-Fluoro-2-{5-[(methylamino)methyl]-2-pyridyl}benzofuran-7-carboxamide
CID 71721936
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764888
[6-[2-(Aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 117779070
[6-[2-(2-Azidoethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 117779238
[6-[2-(Aminomethyl)-6,7-difluoro-1-benzofuran-5-yl]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 117779251
[6-[2-(Aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanethione
CID 117779264
[5-[5-(4,4-Difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(hydrazinecarbonyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 117779285

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine?
The IUPAC name of [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine (CID 123662398) is [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine is NCc1cc2cc(-c3ccc(CN4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1.
What is the InChIKey of [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine?
The InChIKey is GPEUVSNWQMLKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-22(24)3-5-29(6-4-22)12-14-1-2-19(26-11-14)15-7-16-8-17(10-25)31-20(16)18(9-15)21-28-27-13-30-21/h1-2,7-9,11,13H,3-6,10,12,25H2.
What are the key properties of [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine?
[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine has a molecular weight of 425.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 123662398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).