1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C21H19F2N5O2 — CID 139482772

IUPAC1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H19F2N5O2/c1-12-4-6-27(20(29)14-2-3-18-13(8-14)5-7-30-18)10-15(12)17-9-16(19(22)23)26-21-24-11-25-28(17)21/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3/t12-,15-/m1/s1
InChIKeyLYEXNMDIPNPRIQ-IUODEOHRSA-N
MW411.41 g/mol
LogP4.07
Rot. Bonds3

About 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482772) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID139482772
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H19F2N5O2/c1-12-4-6-27(20(29)14-2-3-18-13(8-14)5-7-30-18)10-15(12)17-9-16(19(22)23)26-21-24-11-25-28(17)21/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3/t12-,15-/m1/s1
InChIKeyLYEXNMDIPNPRIQ-IUODEOHRSA-N
XLogP4.07
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 139482683
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
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
(4-methoxyphenyl)-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 162660696
1-Benzofuran-5-yl-[3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 162674977
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
US11186582, Example 344
CID 118470818

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482772) is 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is LYEXNMDIPNPRIQ-IUODEOHRSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-12-4-6-27(20(29)14-2-3-18-13(8-14)5-7-30-18)10-15(12)17-9-16(19(22)23)26-21-24-11-25-28(17)21/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3/t12-,15-/m1/s1.
What are the key properties of 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 411.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).