[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C17H16F2N6O3S — CID 26204347

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)nn12
InChIInChI=1S/C17H16F2N6O3S/c1-11-4-5-20-17-21-15(22-25(11)17)16(26)23-6-8-24(9-7-23)29(27,28)12-2-3-13(18)14(19)10-12/h2-5,10H,6-9H2,1H3
InChIKeyHSOCDNDVDOKPMM-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.86
Rot. Bonds3

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 26204347) has the molecular formula C17H16F2N6O3S and a molecular weight of 422.42 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID26204347
Molecular FormulaC17H16F2N6O3S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)nn12
InChIInChI=1S/C17H16F2N6O3S/c1-11-4-5-20-17-21-15(22-25(11)17)16(26)23-6-8-24(9-7-23)29(27,28)12-2-3-13(18)14(19)10-12/h2-5,10H,6-9H2,1H3
InChIKeyHSOCDNDVDOKPMM-UHFFFAOYSA-N
XLogP0.86
TPSA100.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 27677013
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 55704390
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 16677482
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38078973
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
N,N-dimethyl-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 26769743
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26204325
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057
(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489820

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 26204347) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)nn12.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is HSOCDNDVDOKPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3S/c1-11-4-5-20-17-21-15(22-25(11)17)16(26)23-6-8-24(9-7-23)29(27,28)12-2-3-13(18)14(19)10-12/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 422.42 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 26204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).