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

C31H30F4N6O2 — CID 58396745

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

5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396745) 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-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396745
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• IUPAC Name: 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1
• InChI: InChI=1S/C31H30F4N6O2/c1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)23(17-21)29(42)39-26-16-19(31(33,34)35)7-10-27(26)41(3)20-12-15-40(2)18-20/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42)
• InChIKey: UPLZYWMJVCBRBC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 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) is 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1.

What is the InChIKey of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is UPLZYWMJVCBRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)23(17-21)29(42)39-26-16-19(31(33,34)35)7-10-27(26)41(3)20-12-15-40(2)18-20/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42).

What are the key properties of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.61 g/mol, XLogP of 6.44, 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-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).