1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C24H23Cl2F2N5O — CID 59618141

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C24H23Cl2F2N5O/c1-2-16-14-21(32-23(30-16)33-10-7-24(27,28)8-11-33)31-20-13-15(6-9-29-20)12-19(34)22-17(25)4-3-5-18(22)26/h3-6,9,13-14H,2,7-8,10-12H2,1H3,(H,29,30,31,32)
InChIKeySTCUITXPTOTVMC-UHFFFAOYSA-N
MW506.38 g/mol
LogP6.15
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618141) has the molecular formula C24H23Cl2F2N5O and a molecular weight of 506.38 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618141
Molecular FormulaC24H23Cl2F2N5O
Molecular Weight506.38 g/mol
Exact Mass505.12
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C24H23Cl2F2N5O/c1-2-16-14-21(32-23(30-16)33-10-7-24(27,28)8-11-33)31-20-13-15(6-9-29-20)12-19(34)22-17(25)4-3-5-18(22)26/h3-6,9,13-14H,2,7-8,10-12H2,1H3,(H,29,30,31,32)
InChIKeySTCUITXPTOTVMC-UHFFFAOYSA-N
XLogP6.15
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618141) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is CCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is STCUITXPTOTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N5O/c1-2-16-14-21(32-23(30-16)33-10-7-24(27,28)8-11-33)31-20-13-15(6-9-29-20)12-19(34)22-17(25)4-3-5-18(22)26/h3-6,9,13-14H,2,7-8,10-12H2,1H3,(H,29,30,31,32).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 506.38 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).