2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone

C24H28ClF2N7O2 — CID 166101816

IUPAC2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C24H28ClF2N7O2/c1-32(2)17-7-9-33(10-8-17)21(35)14-36-19-6-4-3-5-15(19)11-16-13-34(23(26)27)31-22(16)18-12-20(25)30-24(28)29-18/h3-6,12-13,17,23H,7-11,14H2,1-2H3,(H2,28,29,30)
InChIKeyFTCLYOYBPOKLPZ-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.49
Rot. Bonds8

About 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone

2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone (PubChem CID 166101816) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
PubChem CID166101816
Molecular FormulaC24H28ClF2N7O2
Molecular Weight519.98 g/mol
Exact Mass519.20
IUPAC Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C24H28ClF2N7O2/c1-32(2)17-7-9-33(10-8-17)21(35)14-36-19-6-4-3-5-15(19)11-16-13-34(23(26)27)31-22(16)18-12-20(25)30-24(28)29-18/h3-6,12-13,17,23H,7-11,14H2,1-2H3,(H2,28,29,30)
InChIKeyFTCLYOYBPOKLPZ-UHFFFAOYSA-N
XLogP3.49
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone (CID 166101816) is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone is CN(C)C1CCN(C(=O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1.
What is the InChIKey of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The InChIKey is FTCLYOYBPOKLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c1-32(2)17-7-9-33(10-8-17)21(35)14-36-19-6-4-3-5-15(19)11-16-13-34(23(26)27)31-22(16)18-12-20(25)30-24(28)29-18/h3-6,12-13,17,23H,7-11,14H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone has a molecular weight of 519.98 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 166101816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).