2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C17H21F3N6O — CID 133423222

IUPAC2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCC2CC(=O)c2cnn(C)c2)n1
InChIInChI=1S/C17H21F3N6O/c1-24(2)15-8-14(17(18,19)20)22-16(23-15)26-6-4-5-12(26)7-13(27)11-9-21-25(3)10-11/h8-10,12H,4-7H2,1-3H3
InChIKeyCCFIBFJEOCUWKE-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 133423222) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID133423222
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCC2CC(=O)c2cnn(C)c2)n1
InChIInChI=1S/C17H21F3N6O/c1-24(2)15-8-14(17(18,19)20)22-16(23-15)26-6-4-5-12(26)7-13(27)11-9-21-25(3)10-11/h8-10,12H,4-7H2,1-3H3
InChIKeyCCFIBFJEOCUWKE-UHFFFAOYSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 161982532
1-[5-[Cyclopropylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone
CID 162119383
2-[3-(Difluoromethyl)-1-(4-pentan-2-ylcyclohexyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 166800833
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75483787
1-(1-Methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
CID 75499083
2-[(2S)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97340642
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97340643
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
CID 97803016
1-(1-methylpyrazol-4-yl)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
CID 97803017
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
CID 99858873
1-(1-methylpyrazol-4-yl)-2-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
CID 99858874
1-(1-Methylpyrazol-4-yl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
CID 121523844

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 133423222) is 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is CN(C)c1cc(C(F)(F)F)nc(N2CCCC2CC(=O)c2cnn(C)c2)n1.
What is the InChIKey of 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is CCFIBFJEOCUWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-24(2)15-8-14(17(18,19)20)22-16(23-15)26-6-4-5-12(26)7-13(27)11-9-21-25(3)10-11/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 382.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 133423222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).