[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C18H21F3N6O2 — CID 56654489

IUPAC[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OC3CCC3)ncn2)CC1
InChIInChI=1S/C18H21F3N6O2/c1-25-13(9-14(24-25)18(19,20)21)17(28)27-7-5-26(6-8-27)15-10-16(23-11-22-15)29-12-3-2-4-12/h9-12H,2-8H2,1H3
InChIKeyKQLOSDCDEMFJRQ-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.12
Rot. Bonds4

About [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 56654489) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID56654489
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OC3CCC3)ncn2)CC1
InChIInChI=1S/C18H21F3N6O2/c1-25-13(9-14(24-25)18(19,20)21)17(28)27-7-5-26(6-8-27)15-10-16(23-11-22-15)29-12-3-2-4-12/h9-12H,2-8H2,1H3
InChIKeyKQLOSDCDEMFJRQ-UHFFFAOYSA-N
XLogP2.12
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56651719
[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56652073
[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56652419
[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66747843
[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 66748240
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66748270
[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87133855
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87134000
1-[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 89611741
(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)methanone
CID 119100488
N-cyclopropyl-N-(1-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 126890793
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 129513359

Frequently Asked Questions

What is the IUPAC name of [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 56654489) is [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OC3CCC3)ncn2)CC1.
What is the InChIKey of [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is KQLOSDCDEMFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-25-13(9-14(24-25)18(19,20)21)17(28)27-7-5-26(6-8-27)15-10-16(23-11-22-15)29-12-3-2-4-12/h9-12H,2-8H2,1H3.
What are the key properties of [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 410.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 56654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).