2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide

C27H27F4N5O6 — CID 134301502

About 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide

2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide (PubChem CID 134301502) has the molecular formula C27H27F4N5O6 and a molecular weight of 593.53 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide
• PubChem CID: 134301502
• Molecular Formula: C27H27F4N5O6
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.19
• IUPAC Name: 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)N(OC)C3)n1
• InChI: InChI=1S/C27H27F4N5O6/c1-39-21-10-16(23(37)33-15-6-8-41-9-7-15)18(28)11-19(21)34-26-32-12-17(27(29,30)31)24(35-26)42-20-5-3-4-14-13-36(40-2)25(38)22(14)20/h3-5,10-12,15,25,38H,6-9,13H2,1-2H3,(H,33,37)(H,32,34,35)
• InChIKey: FZUMDUZRASXBOC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide?

The IUPAC name of 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide (CID 134301502) is 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide.

What is the SMILES notation for 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide?

The canonical SMILES for 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)N(OC)C3)n1.

What is the InChIKey of 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide?

The InChIKey is FZUMDUZRASXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O6/c1-39-21-10-16(23(37)33-15-6-8-41-9-7-15)18(28)11-19(21)34-26-32-12-17(27(29,30)31)24(35-26)42-20-5-3-4-14-13-36(40-2)25(38)22(14)20/h3-5,10-12,15,25,38H,6-9,13H2,1-2H3,(H,33,37)(H,32,34,35).

What are the key properties of 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide?

2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide has a molecular weight of 593.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 134301502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).