[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C21H21F3N6O — CID 122338036

IUPAC[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nc(C)n2)n1
InChIInChI=1S/C21H21F3N6O/c1-12-10-13(2)30(27-12)18-11-17(25-14(3)26-18)28-6-8-29(9-7-28)21(31)15-4-5-16(22)20(24)19(15)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeySOHCSEGFMXEDHC-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.97
Rot. Bonds3

About [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122338036) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122338036
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nc(C)n2)n1
InChIInChI=1S/C21H21F3N6O/c1-12-10-13(2)30(27-12)18-11-17(25-14(3)26-18)28-6-8-29(9-7-28)21(31)15-4-5-16(22)20(24)19(15)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeySOHCSEGFMXEDHC-UHFFFAOYSA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338546
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122338007
1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158783336
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122337944
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122340045
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072238
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034163
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 122338036) is [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nc(C)n2)n1.
What is the InChIKey of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is SOHCSEGFMXEDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-10-13(2)30(27-12)18-11-17(25-14(3)26-18)28-6-8-29(9-7-28)21(31)15-4-5-16(22)20(24)19(15)23/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 430.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122338036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).