[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C19H18F2N6OS — CID 122337268

IUPAC[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C19H18F2N6OS/c20-19(21)29-15-5-2-1-4-14(15)18(28)26-10-8-25(9-11-26)16-12-17(23-13-22-16)27-7-3-6-24-27/h1-7,12-13,19H,8-11H2
InChIKeyGSMQEEORCDRESY-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.94
Rot. Bonds5

About [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122337268) has the molecular formula C19H18F2N6OS and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122337268
Molecular FormulaC19H18F2N6OS
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C19H18F2N6OS/c20-19(21)29-15-5-2-1-4-14(15)18(28)26-10-8-25(9-11-26)16-12-17(23-13-22-16)27-7-3-6-24-27/h1-7,12-13,19H,8-11H2
InChIKeyGSMQEEORCDRESY-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxyphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700331
(2,5-dichlorothiophen-3-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337339
1,2-oxazol-5-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337194
(4-chlorophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700276
(4-bromophenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699707
[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341087
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319
(3,4-dimethylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700193
(5-bromofuran-2-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 30867934
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
[3-(dimethylamino)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337249
[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336714

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122337268) is [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccccc1SC(F)F)N1CCN(c2cc(-n3cccn3)ncn2)CC1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is GSMQEEORCDRESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6OS/c20-19(21)29-15-5-2-1-4-14(15)18(28)26-10-8-25(9-11-26)16-12-17(23-13-22-16)27-7-3-6-24-27/h1-7,12-13,19H,8-11H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 416.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122337268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).