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

C23H21Cl2F2N5O — CID 59618125

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H21Cl2F2N5O/c1-14-11-20(31-22(29-14)32-9-6-23(26,27)7-10-32)30-19-13-15(5-8-28-19)12-18(33)21-16(24)3-2-4-17(21)25/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,28,29,30,31)
InChIKeyXQONIPLFUPOYGQ-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.89
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618125) has the molecular formula C23H21Cl2F2N5O and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618125
Molecular FormulaC23H21Cl2F2N5O
Molecular Weight492.36 g/mol
Exact Mass491.11
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESCc1cc(Nc2cc(CC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H21Cl2F2N5O/c1-14-11-20(31-22(29-14)32-9-6-23(26,27)7-10-32)30-19-13-15(5-8-28-19)12-18(33)21-16(24)3-2-4-17(21)25/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,28,29,30,31)
InChIKeyXQONIPLFUPOYGQ-UHFFFAOYSA-N
XLogP5.89
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.89
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-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618125) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-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-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is Cc1cc(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-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is XQONIPLFUPOYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N5O/c1-14-11-20(31-22(29-14)32-9-6-23(26,27)7-10-32)30-19-13-15(5-8-28-19)12-18(33)21-16(24)3-2-4-17(21)25/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,28,29,30,31).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 492.36 g/mol, XLogP of 5.89, 6 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-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).