2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C20H22F5N5O — CID 86341977

IUPAC2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)C(F)F)CC2)n1
InChIInChI=1S/C20H22F5N5O/c1-11(2)18-27-14(12-4-7-30(8-5-12)19(31)17(21)22)10-16(29-18)28-15-9-13(3-6-26-15)20(23,24)25/h3,6,9-12,17H,4-5,7-8H2,1-2H3,(H,26,27,28,29)
InChIKeyFZEJXCNPYAACBN-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.73
Rot. Bonds5

About 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 86341977) has the molecular formula C20H22F5N5O and a molecular weight of 443.42 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID86341977
Molecular FormulaC20H22F5N5O
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)C(F)F)CC2)n1
InChIInChI=1S/C20H22F5N5O/c1-11(2)18-27-14(12-4-7-30(8-5-12)19(31)17(21)22)10-16(29-18)28-15-9-13(3-6-26-15)20(23,24)25/h3,6,9-12,17H,4-5,7-8H2,1-2H3,(H,26,27,28,29)
InChIKeyFZEJXCNPYAACBN-UHFFFAOYSA-N
XLogP4.73
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 86341977) is 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(C)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)C(F)F)CC2)n1.
What is the InChIKey of 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is FZEJXCNPYAACBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O/c1-11(2)18-27-14(12-4-7-30(8-5-12)19(31)17(21)22)10-16(29-18)28-15-9-13(3-6-26-15)20(23,24)25/h3,6,9-12,17H,4-5,7-8H2,1-2H3,(H,26,27,28,29).
What are the key properties of 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 443.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86341977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).