1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

C34H35ClF4N6O10S — CID 70137762

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 70137762) has the molecular formula C34H35ClF4N6O10S and a molecular weight of 831.20 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
• PubChem CID: 70137762
• Molecular Formula: C34H35ClF4N6O10S
• Molecular Weight: 831.20 g/mol
• Exact Mass: 830.18
• IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
• SMILES: CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
• InChI: InChI=1S/C21H23ClFNO5.C13H12F3N5O5S/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h10-11H,2-9,12H2,1H3;3-6H,1-2H3,(H2,18,19,20,21,22)
• InChIKey: HXQVUOFODFIMTG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 205.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.20
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (CID 70137762) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1.

What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

The InChIKey is HXQVUOFODFIMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C13H12F3N5O5S/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h10-11H,2-9,12H2,1H3;3-6H,1-2H3,(H2,18,19,20,21,22).

What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?

1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 831.20 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 70137762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).