2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C27H30F4N6O — CID 144640731

IUPAC2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCNc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(F)c2)cn1
InChIInChI=1S/C27H30F4N6O/c1-32-25-8-5-19(15-34-25)18-4-7-24(23(28)13-18)33-16-26(38)35-21-6-3-20(22(14-21)27(29,30)31)17-37-11-9-36(2)10-12-37/h3-8,13-15,33H,9-12,16-17H2,1-2H3,(H,32,34)(H,35,38)
InChIKeyBLJMFCRJNSSZKA-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.75
Rot. Bonds8

About 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 144640731) has the molecular formula C27H30F4N6O and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID144640731
Molecular FormulaC27H30F4N6O
Molecular Weight530.57 g/mol
Exact Mass530.24
IUPAC Name2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCNc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(F)c2)cn1
InChIInChI=1S/C27H30F4N6O/c1-32-25-8-5-19(15-34-25)18-4-7-24(23(28)13-18)33-16-26(38)35-21-6-3-20(22(14-21)27(29,30)31)17-37-11-9-36(2)10-12-37/h3-8,13-15,33H,9-12,16-17H2,1-2H3,(H,32,34)(H,35,38)
InChIKeyBLJMFCRJNSSZKA-UHFFFAOYSA-N
XLogP4.75
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[3-fluoro-4-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]amino]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 73438493
2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 123453351
2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 144640722
ethane;N-[5-[3-fluoro-4-[3-oxo-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 144640770
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-[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-[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
1-[6-(2-aminopyrimidin-5-yl)-1-methylindazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386682
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
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
N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide
CID 171351154
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 144640731) is 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CNc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(F)c2)cn1.
What is the InChIKey of 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BLJMFCRJNSSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O/c1-32-25-8-5-19(15-34-25)18-4-7-24(23(28)13-18)33-16-26(38)35-21-6-3-20(22(14-21)27(29,30)31)17-37-11-9-36(2)10-12-37/h3-8,13-15,33H,9-12,16-17H2,1-2H3,(H,32,34)(H,35,38).
What are the key properties of 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 530.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144640731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).