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

C32H31F4N5O2 — CID 58396342

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

5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396342) has the molecular formula C32H31F4N5O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58396342
• Molecular Formula: C32H31F4N5O2
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.24
• IUPAC Name: 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCC(C)C3)c2)n1
• InChI: InChI=1S/C32H31F4N5O2/c1-4-29-37-15-13-26(39-29)23-6-5-14-38-31(23)43-22-10-11-25(33)24(18-22)30(42)40-27-17-20(32(34,35)36)8-12-28(27)41(3)21-9-7-19(2)16-21/h5-6,8,10-15,17-19,21H,4,7,9,16H2,1-3H3,(H,40,42)/t19?,21-/m0/s1
• InChIKey: NQTOEJCFTLZDFN-QWAKEFERSA-N
• XLogP: 7.93
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58396342) is 5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]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-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide?

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

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

The InChIKey is NQTOEJCFTLZDFN-QWAKEFERSA-N. The full InChI is InChI=1S/C32H31F4N5O2/c1-4-29-37-15-13-26(39-29)23-6-5-14-38-31(23)43-22-10-11-25(33)24(18-22)30(42)40-27-17-20(32(34,35)36)8-12-28(27)41(3)21-9-7-19(2)16-21/h5-6,8,10-15,17-19,21H,4,7,9,16H2,1-3H3,(H,40,42)/t19?,21-/m0/s1.

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

5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 593.63 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1S)-3-methylcyclopentyl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).