2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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

C38H43FN4O5 — CID 118325464

About 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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

2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 118325464) has the molecular formula C38H43FN4O5 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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: 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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: 118325464
• Molecular Formula: C38H43FN4O5
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.32
• IUPAC Name: 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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#C[C@H](C)Oc1ccc(F)cc1-c1cccc(-c2cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(N4CCC(C)(OCC=C)CC4)n3n2)c1
• InChI: InChI=1S/C38H43FN4O5/c1-9-20-46-38(8)16-18-42(19-17-38)35-33(34(36(44)45)48-37(5,6)7)25(4)40-32-23-30(41-43(32)35)27-13-11-12-26(21-27)29-22-28(39)14-15-31(29)47-24(3)10-2/h2,9,11-15,21-24,34H,1,16-20H2,3-8H3,(H,44,45)/t24-,34?/m0/s1
• InChIKey: FNXSTLHCEUNXCP-MKRZTQLASA-N
• XLogP: 7.41
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 118325464) is 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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#C[C@H](C)Oc1ccc(F)cc1-c1cccc(-c2cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(N4CCC(C)(OCC=C)CC4)n3n2)c1.

What is the InChIKey of 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 FNXSTLHCEUNXCP-MKRZTQLASA-N. The full InChI is InChI=1S/C38H43FN4O5/c1-9-20-46-38(8)16-18-42(19-17-38)35-33(34(36(44)45)48-37(5,6)7)25(4)40-32-23-30(41-43(32)35)27-13-11-12-26(21-27)29-22-28(39)14-15-31(29)47-24(3)10-2/h2,9,11-15,21-24,34H,1,16-20H2,3-8H3,(H,44,45)/t24-,34?/m0/s1.

What are the key properties of 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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?

2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 654.78 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-5-fluorophenyl]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 118325464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).