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

C40H48FN3O5 — CID 118678132

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

2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118678132) has the molecular formula C40H48FN3O5 and a molecular weight of 669.84 g/mol. Its IUPAC name is 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118678132
• Molecular Formula: C40H48FN3O5
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.36
• IUPAC Name: 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-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)cn3nc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)cc23)CC1
• InChI: InChI=1S/C40H48FN3O5/c1-9-12-27(4)48-34-23-30(41)15-16-31(34)28-13-11-14-29(22-28)32-24-33-36(43-19-17-40(8,18-20-43)47-21-10-2)35(26(3)25-44(33)42-32)37(38(45)46)49-39(5,6)7/h9-11,13-16,22-25,27,37H,1-2,12,17-21H2,3-8H3,(H,45,46)/t27-,37?/m0/s1
• InChIKey: YPYMSWCELJVRNO-YTCZSSRZSA-N
• XLogP: 8.96
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118678132) is 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-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)cn3nc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)cc23)CC1.

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

The InChIKey is YPYMSWCELJVRNO-YTCZSSRZSA-N. The full InChI is InChI=1S/C40H48FN3O5/c1-9-12-27(4)48-34-23-30(41)15-16-31(34)28-13-11-14-29(22-28)32-24-33-36(43-19-17-40(8,18-20-43)47-21-10-2)35(26(3)25-44(33)42-32)37(38(45)46)49-39(5,6)7/h9-11,13-16,22-25,27,37H,1-2,12,17-21H2,3-8H3,(H,45,46)/t27-,37?/m0/s1.

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

2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 669.84 g/mol, XLogP of 8.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).