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

C17H16F2N6O3S — CID 27677013

IUPAC[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)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)14-10-12(18)2-3-13(14)19/h2-5,10H,6-9H2,1H3
InChIKeyQFJBDLGZMBKYRM-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.86
Rot. Bonds3

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

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 27677013) has the molecular formula C17H16F2N6O3S and a molecular weight of 422.42 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID27677013
Molecular FormulaC17H16F2N6O3S
Molecular Weight422.42 g/mol
Exact Mass422.10
IUPAC Name[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)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)14-10-12(18)2-3-13(14)19/h2-5,10H,6-9H2,1H3
InChIKeyQFJBDLGZMBKYRM-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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 26204347
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 32912403
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 9194106
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
(6-chloroquinolin-8-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55875148
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 41275094
(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46492456
(2,6-dimethylmorpholin-4-yl)-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 51172629
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 27677013) is [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-(2,5-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)c4cc(F)ccc4F)CC3)nn12.
What is the InChIKey of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is QFJBDLGZMBKYRM-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)14-10-12(18)2-3-13(14)19/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[4-(2,5-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-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 27677013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).