N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C17H20F4N6O2 — CID 165385627

IUPACN-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(C(F)(F)F)c3)ncc2F)CC1
InChIInChI=1S/C17H20F4N6O2/c1-10(28)24-12-4-2-11(3-5-12)9-29-15-14(18)7-22-16(26-15)25-13-6-23-27(8-13)17(19,20)21/h6-8,11-12H,2-5,9H2,1H3,(H,24,28)(H,22,25,26)
InChIKeyRJIKALZHZZUUKK-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385627) has the molecular formula C17H20F4N6O2 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385627
Molecular FormulaC17H20F4N6O2
Molecular Weight416.38 g/mol
Exact Mass416.16
IUPAC NameN-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cnn(C(F)(F)F)c3)ncc2F)CC1
InChIInChI=1S/C17H20F4N6O2/c1-10(28)24-12-4-2-11(3-5-12)9-29-15-14(18)7-22-16(26-15)25-13-6-23-27(8-13)17(19,20)21/h6-8,11-12H,2-5,9H2,1H3,(H,24,28)(H,22,25,26)
InChIKeyRJIKALZHZZUUKK-UHFFFAOYSA-N
XLogP3.11
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385627) is N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(COc2nc(Nc3cnn(C(F)(F)F)c3)ncc2F)CC1.
What is the InChIKey of N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is RJIKALZHZZUUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N6O2/c1-10(28)24-12-4-2-11(3-5-12)9-29-15-14(18)7-22-16(26-15)25-13-6-23-27(8-13)17(19,20)21/h6-8,11-12H,2-5,9H2,1H3,(H,24,28)(H,22,25,26).
What are the key properties of N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 416.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).