methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C34H34FN3O5 — CID 126633254

About methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126633254) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126633254
• Molecular Formula: C34H34FN3O5
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.25
• IUPAC Name: methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4OC)c3)nn2c1-c1ccc(OC)cc1
• InChI: InChI=1S/C34H34FN3O5/c1-20-30(32(33(39)42-7)43-34(2,3)4)31(21-11-14-25(40-5)15-12-21)38-29(36-20)19-27(37-38)23-10-8-9-22(17-23)26-16-13-24(35)18-28(26)41-6/h8-19,32H,1-7H3/t32-/m0/s1
• InChIKey: AKLHCIRJBVFSSI-YTTGMZPUSA-N
• XLogP: 7.22
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126633254) is methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4OC)c3)nn2c1-c1ccc(OC)cc1.

What is the InChIKey of methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is AKLHCIRJBVFSSI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-20-30(32(33(39)42-7)43-34(2,3)4)31(21-11-14-25(40-5)15-12-21)38-29(36-20)19-27(37-38)23-10-8-9-22(17-23)26-16-13-24(35)18-28(26)41-6/h8-19,32H,1-7H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 583.66 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126633254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).