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

C31H30F4N6O2 — CID 58396548

IUPAC5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C31H30F4N6O2/c1-3-28-36-10-8-27(39-28)24-5-4-9-37-30(24)43-23-6-7-26(32)25(18-23)29(42)38-22-16-20(15-21(17-22)31(33,34)35)19-41-13-11-40(2)12-14-41/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,38,42)
InChIKeyGPULXLYWYSTLEU-UHFFFAOYSA-N
MW594.61 g/mol
LogP6.05
Rot. Bonds8

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

5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396548) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396548
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC Name5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C31H30F4N6O2/c1-3-28-36-10-8-27(39-28)24-5-4-9-37-30(24)43-23-6-7-26(32)25(18-23)29(42)38-22-16-20(15-21(17-22)31(33,34)35)19-41-13-11-40(2)12-14-41/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,38,42)
InChIKeyGPULXLYWYSTLEU-UHFFFAOYSA-N
XLogP6.05
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58396548) is 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GPULXLYWYSTLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-3-28-36-10-8-27(39-28)24-5-4-9-37-30(24)43-23-6-7-26(32)25(18-23)29(42)38-22-16-20(15-21(17-22)31(33,34)35)19-41-13-11-40(2)12-14-41/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,38,42).
What are the key properties of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).