(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H20F2N6O — CID 122337430

IUPAC(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)ncn2)n1
InChIInChI=1S/C20H20F2N6O/c1-13-9-14(2)28(25-13)19-11-18(23-12-24-19)26-5-7-27(8-6-26)20(29)15-3-4-16(21)17(22)10-15/h3-4,9-12H,5-8H2,1-2H3
InChIKeyOMVZVUFQXJHZEM-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.52
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122337430) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122337430
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)ncn2)n1
InChIInChI=1S/C20H20F2N6O/c1-13-9-14(2)28(25-13)19-11-18(23-12-24-19)26-5-7-27(8-6-26)20(29)15-3-4-16(21)17(22)10-15/h3-4,9-12H,5-8H2,1-2H3
InChIKeyOMVZVUFQXJHZEM-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 122337527
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
[4-(dimethylamino)phenyl]-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337494
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122337492
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072238
(5-chloro-2-methoxyphenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56700328
(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072260
[3-(3,5-dimethylpyrazol-1-yl)-4-fluorophenyl]-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46971442
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
(3,4-difluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345832
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122337430) is (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)ncn2)n1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OMVZVUFQXJHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-13-9-14(2)28(25-13)19-11-18(23-12-24-19)26-5-7-27(8-6-26)20(29)15-3-4-16(21)17(22)10-15/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 398.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).