2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C31H30F4N6O2 — CID 58587962

IUPAC2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1
InChIInChI=1S/C31H30F4N6O2/c1-36-28-16-20(9-11-37-28)24-4-3-10-38-30(24)43-23-7-8-26(32)25(18-23)29(42)39-27-17-22(31(33,34)35)6-5-21(27)19-41-14-12-40(2)13-15-41/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,37)(H,39,42)
InChIKeySDHWDLWSXUOKKX-UHFFFAOYSA-N
MW594.61 g/mol
LogP6.14
Rot. Bonds8

About 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58587962) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58587962
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC Name2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1
InChIInChI=1S/C31H30F4N6O2/c1-36-28-16-20(9-11-37-28)24-4-3-10-38-30(24)43-23-7-8-26(32)25(18-23)29(42)39-27-17-22(31(33,34)35)6-5-21(27)19-41-14-12-40(2)13-15-41/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,37)(H,39,42)
InChIKeySDHWDLWSXUOKKX-UHFFFAOYSA-N
XLogP6.14
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58587912
5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58396745
5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58396846
N-[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
CID 58587823
5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58396881
2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58588172
5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58396342
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58587950
N-(3-ethoxyphenyl)-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58397317
5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluoro-4-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58397301
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]benzamide
CID 58588476
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide
CID 146555719

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58587962) is 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1.
What is the InChIKey of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SDHWDLWSXUOKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-36-28-16-20(9-11-37-28)24-4-3-10-38-30(24)43-23-7-8-26(32)25(18-23)29(42)39-27-17-22(31(33,34)35)6-5-21(27)19-41-14-12-40(2)13-15-41/h3-11,16-18H,12-15,19H2,1-2H3,(H,36,37)(H,39,42).
What are the key properties of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.61 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58587962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).