2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C26H28F4N6O — CID 123453351

IUPAC2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(N)nc4)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F4N6O/c1-35-8-10-36(11-9-35)16-19-2-5-20(13-21(19)26(28,29)30)34-25(37)15-32-23-6-3-17(12-22(23)27)18-4-7-24(31)33-14-18/h2-7,12-14,32H,8-11,15-16H2,1H3,(H2,31,33)(H,34,37)
InChIKeyNEHNLGABYFHPOJ-UHFFFAOYSA-N
MW516.54 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 123453351) has the molecular formula C26H28F4N6O and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID123453351
Molecular FormulaC26H28F4N6O
Molecular Weight516.54 g/mol
Exact Mass516.23
IUPAC Name2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(N)nc4)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F4N6O/c1-35-8-10-36(11-9-35)16-19-2-5-20(13-21(19)26(28,29)30)34-25(37)15-32-23-6-3-17(12-22(23)27)18-4-7-24(31)33-14-18/h2-7,12-14,32H,8-11,15-16H2,1H3,(H2,31,33)(H,34,37)
InChIKeyNEHNLGABYFHPOJ-UHFFFAOYSA-N
XLogP4.29
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144640731
N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 73438493
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 144640722
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 143691256
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386682
2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide
CID 177163544
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 144640695
ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 144640770
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 123453351) is 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(N)nc4)cc3F)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NEHNLGABYFHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O/c1-35-8-10-36(11-9-35)16-19-2-5-20(13-21(19)26(28,29)30)34-25(37)15-32-23-6-3-17(12-22(23)27)18-4-7-24(31)33-14-18/h2-7,12-14,32H,8-11,15-16H2,1H3,(H2,31,33)(H,34,37).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 123453351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).