2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C22H24F3N7O2 — CID 142748496

IUPAC2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(-c3cnn(C)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C22H24F3N7O2/c1-31-13-14(11-27-31)18-12-26-21(29-15-3-5-17(34-2)6-4-15)30-19(18)28-16-7-9-32(10-8-16)20(33)22(23,24)25/h3-6,11-13,16H,7-10H2,1-2H3,(H2,26,28,29,30)
InChIKeyLRSCYSHKCAWLGA-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.59
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 142748496) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID142748496
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2ncc(-c3cnn(C)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C22H24F3N7O2/c1-31-13-14(11-27-31)18-12-26-21(29-15-3-5-17(34-2)6-4-15)30-19(18)28-16-7-9-32(10-8-16)20(33)22(23,24)25/h3-6,11-13,16H,7-10H2,1-2H3,(H2,26,28,29,30)
InChIKeyLRSCYSHKCAWLGA-UHFFFAOYSA-N
XLogP3.59
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 142748496) is 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is COc1ccc(Nc2ncc(-c3cnn(C)c3)c(NC3CCN(C(=O)C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is LRSCYSHKCAWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-31-13-14(11-27-31)18-12-26-21(29-15-3-5-17(34-2)6-4-15)30-19(18)28-16-7-9-32(10-8-16)20(33)22(23,24)25/h3-6,11-13,16H,7-10H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 475.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[2-(4-methoxyanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 142748496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).