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

C39H47FN4O5 — CID 86710821

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

(2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86710821) has the molecular formula C39H47FN4O5 and a molecular weight of 670.83 g/mol. Its IUPAC name is (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86710821
• Molecular Formula: C39H47FN4O5
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.35
• IUPAC Name: (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nn23)CC1
• InChI: InChI=1S/C39H47FN4O5/c1-9-12-25(3)48-32-23-29(40)15-16-30(32)27-13-11-14-28(22-27)31-24-33-41-26(4)34(35(37(45)46)49-38(5,6)7)36(44(33)42-31)43-19-17-39(8,18-20-43)47-21-10-2/h9-11,13-16,22-25,35H,1-2,12,17-21H2,3-8H3,(H,45,46)/t25-,35-/m0/s1
• InChIKey: GURGBBJNFJDHMH-LHAPQZOASA-N
• XLogP: 8.36
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	8.36
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 (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86710821) is (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nn23)CC1.

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

The InChIKey is GURGBBJNFJDHMH-LHAPQZOASA-N. The full InChI is InChI=1S/C39H47FN4O5/c1-9-12-25(3)48-32-23-29(40)15-16-30(32)27-13-11-14-28(22-27)31-24-33-41-26(4)34(35(37(45)46)49-38(5,6)7)36(44(33)42-31)43-19-17-39(8,18-20-43)47-21-10-2/h9-11,13-16,22-25,35H,1-2,12,17-21H2,3-8H3,(H,45,46)/t25-,35-/m0/s1.

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

(2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 670.83 g/mol, XLogP of 8.36, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86710821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).