[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

C20H19F2N5O2 — CID 118472639

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc4c(c3)CCO4)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O2/c1-12-6-16(27-19(25-12)23-11-24-27)15-8-20(21,22)10-26(9-15)18(28)14-2-3-17-13(7-14)4-5-29-17/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyDJUOWRIEEJVJFO-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.63
Rot. Bonds2

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 118472639) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID118472639
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3ccc4c(c3)CCO4)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O2/c1-12-6-16(27-19(25-12)23-11-24-27)15-8-20(21,22)10-26(9-15)18(28)14-2-3-17-13(7-14)4-5-29-17/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyDJUOWRIEEJVJFO-UHFFFAOYSA-N
XLogP2.63
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 24895172
N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide
CID 23582365
2-(2-(4-(3-fluoropropoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 24895170
2-(5,7-diethyl-2-(4-(2-fluoroethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625548
CID 139482772
CID 139482772
2-[5,7-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731299
{1-[(5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}(4-methoxy-3,5-dimethylphenyl)methanone
CID 16187512
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418
(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

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (CID 118472639) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is Cc1cc(C2CN(C(=O)c3ccc4c(c3)CCO4)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is DJUOWRIEEJVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-12-6-16(27-19(25-12)23-11-24-27)15-8-20(21,22)10-26(9-15)18(28)14-2-3-17-13(7-14)4-5-29-17/h2-3,6-7,11,15H,4-5,8-10H2,1H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 399.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 118472639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).