1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone

C23H26F4N6O — CID 68664908

IUPAC1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
SMILESCC(=O)N1C2CCC1c1cc(Nc3ncc(F)c(NC4CCN(CC(F)(F)F)CC4)n3)ccc12
InChIInChI=1S/C23H26F4N6O/c1-13(34)33-19-4-5-20(33)17-10-15(2-3-16(17)19)30-22-28-11-18(24)21(31-22)29-14-6-8-32(9-7-14)12-23(25,26)27/h2-3,10-11,14,19-20H,4-9,12H2,1H3,(H2,28,29,30,31)
InChIKeyAORNFFWLDGZALJ-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone

1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone (PubChem CID 68664908) has the molecular formula C23H26F4N6O and a molecular weight of 478.49 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
PubChem CID68664908
Molecular FormulaC23H26F4N6O
Molecular Weight478.49 g/mol
Exact Mass478.21
IUPAC Name1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
SMILESCC(=O)N1C2CCC1c1cc(Nc3ncc(F)c(NC4CCN(CC(F)(F)F)CC4)n3)ccc12
InChIInChI=1S/C23H26F4N6O/c1-13(34)33-19-4-5-20(33)17-10-15(2-3-16(17)19)30-22-28-11-18(24)21(31-22)29-14-6-8-32(9-7-14)12-23(25,26)27/h2-3,10-11,14,19-20H,4-9,12H2,1H3,(H2,28,29,30,31)
InChIKeyAORNFFWLDGZALJ-UHFFFAOYSA-N
XLogP4.54
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24963886
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
N-[4-[[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 11660432
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
4-N-(4-ethoxycyclohexyl)-2-N-(3-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 91023038
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The IUPAC name of 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone (CID 68664908) is 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The canonical SMILES for 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone is CC(=O)N1C2CCC1c1cc(Nc3ncc(F)c(NC4CCN(CC(F)(F)F)CC4)n3)ccc12.
What is the InChIKey of 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The InChIKey is AORNFFWLDGZALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N6O/c1-13(34)33-19-4-5-20(33)17-10-15(2-3-16(17)19)30-22-28-11-18(24)21(31-22)29-14-6-8-32(9-7-14)12-23(25,26)27/h2-3,10-11,14,19-20H,4-9,12H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone has a molecular weight of 478.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone is sourced from PubChem (CID 68664908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).