7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19F2N5O — CID 162658231

IUPAC7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)c1cc(C2CCCN(Cc3ccc4occc4c3)C2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O/c21-19(22)16-9-17(27-20(25-16)23-12-24-27)15-2-1-6-26(11-15)10-13-3-4-18-14(8-13)5-7-28-18/h3-5,7-9,12,15,19H,1-2,6,10-11H2
InChIKeyBEOURKOWEYUKPI-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.19
Rot. Bonds4

About 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 162658231) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID162658231
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)c1cc(C2CCCN(Cc3ccc4occc4c3)C2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O/c21-19(22)16-9-17(27-20(25-16)23-12-24-27)15-2-1-6-26(11-15)10-13-3-4-18-14(8-13)5-7-28-18/h3-5,7-9,12,15,19H,1-2,6,10-11H2
InChIKeyBEOURKOWEYUKPI-UHFFFAOYSA-N
XLogP4.19
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 139482772
CID 139482772
3-(benzofuran-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905195
(4-Methoxy-3-methylphenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470919
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 118471355
2,3-Dihydro-1-benzofuran-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471706
1-[4-[5-[4-Amino-3-(1-benzofuran-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627836
US11583532, Example 2.1
CID 150754482
3-(benzofuran-5-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905196
1-Benzofuran-5-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 162644747
1-Benzofuran-5-yl-[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 162674977
6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977633
N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977662

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 162658231) is 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)c1cc(C2CCCN(Cc3ccc4occc4c3)C2)n2ncnc2n1.
What is the InChIKey of 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BEOURKOWEYUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-19(22)16-9-17(27-20(25-16)23-12-24-27)15-2-1-6-26(11-15)10-13-3-4-18-14(8-13)5-7-28-18/h3-5,7-9,12,15,19H,1-2,6,10-11H2.
What are the key properties of 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 383.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162658231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).