2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H47F3N4O5 — CID 90040714

About 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90040714) has the molecular formula C40H47F3N4O5 and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90040714
• Molecular Formula: C40H47F3N4O5
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.35
• IUPAC Name: 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4cc(-c5ccccc5O[C@@H](C)CC=C)cc(C(F)(F)F)c4)nn23)CC1
• InChI: InChI=1S/C40H47F3N4O5/c1-9-13-25(3)51-32-15-12-11-14-30(32)27-21-28(23-29(22-27)40(41,42)43)31-24-33-44-26(4)34(35(37(48)49)52-38(5,6)7)36(47(33)45-31)46-18-16-39(8,17-19-46)50-20-10-2/h9-12,14-15,21-25,35H,1-2,13,16-20H2,3-8H3,(H,48,49)/t25-,35?/m0/s1
• InChIKey: PSBLILSRFRYDLR-LLIHCOLESA-N
• XLogP: 9.24
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90040714) is 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4cc(-c5ccccc5O[C@@H](C)CC=C)cc(C(F)(F)F)c4)nn23)CC1.

What is the InChIKey of 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is PSBLILSRFRYDLR-LLIHCOLESA-N. The full InChI is InChI=1S/C40H47F3N4O5/c1-9-13-25(3)51-32-15-12-11-14-30(32)27-21-28(23-29(22-27)40(41,42)43)31-24-33-44-26(4)34(35(37(48)49)52-38(5,6)7)36(47(33)45-31)46-18-16-39(8,17-19-46)50-20-10-2/h9-12,14-15,21-25,35H,1-2,13,16-20H2,3-8H3,(H,48,49)/t25-,35?/m0/s1.

What are the key properties of 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 720.83 g/mol, XLogP of 9.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)-2-[3-[2-[(2S)-pent-4-en-2-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90040714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).