1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone

C29H31F3N6O — CID 59173626

IUPAC1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N6O/c1-6-24-15-27(34-17-33-24)38-28(9-19(3)36-38)35-25-12-20(8-7-18(25)2)13-26(39)22-10-21(16-37(4)5)11-23(14-22)29(30,31)32/h7-12,14-15,17,35H,6,13,16H2,1-5H3
InChIKeyZLOVUCFXDLRHPT-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.09
Rot. Bonds9

About 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone (PubChem CID 59173626) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
PubChem CID59173626
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H31F3N6O/c1-6-24-15-27(34-17-33-24)38-28(9-19(3)36-38)35-25-12-20(8-7-18(25)2)13-26(39)22-10-21(16-37(4)5)11-23(14-22)29(30,31)32/h7-12,14-15,17,35H,6,13,16H2,1-5H3
InChIKeyZLOVUCFXDLRHPT-UHFFFAOYSA-N
XLogP6.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone (CID 59173626) is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone is CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The InChIKey is ZLOVUCFXDLRHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-6-24-15-27(34-17-33-24)38-28(9-19(3)36-38)35-25-12-20(8-7-18(25)2)13-26(39)22-10-21(16-37(4)5)11-23(14-22)29(30,31)32/h7-12,14-15,17,35H,6,13,16H2,1-5H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone has a molecular weight of 536.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone is sourced from PubChem (CID 59173626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).