(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C23H20F2N6O — CID 46092733

IUPAC(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5c(F)cccc5F)CC4)nn23)c1
InChIInChI=1S/C23H20F2N6O/c1-15-4-2-5-16(14-15)19-8-9-26-22-27-23(28-31(19)22)30-12-10-29(11-13-30)21(32)20-17(24)6-3-7-18(20)25/h2-9,14H,10-13H2,1H3
InChIKeyVDWAWCCRANYUIJ-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.34
Rot. Bonds3

About (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092733) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46092733
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5c(F)cccc5F)CC4)nn23)c1
InChIInChI=1S/C23H20F2N6O/c1-15-4-2-5-16(14-15)19-8-9-26-22-27-23(28-31(19)22)30-12-10-29(11-13-30)21(32)20-17(24)6-3-7-18(20)25/h2-9,14H,10-13H2,1H3
InChIKeyVDWAWCCRANYUIJ-UHFFFAOYSA-N
XLogP3.34
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087746
(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092878
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092937
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092733) is (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)c5c(F)cccc5F)CC4)nn23)c1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is VDWAWCCRANYUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-15-4-2-5-16(14-15)19-8-9-26-22-27-23(28-31(19)22)30-12-10-29(11-13-30)21(32)20-17(24)6-3-7-18(20)25/h2-9,14H,10-13H2,1H3.
What are the key properties of (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 434.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).