methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H42FN3O5 — CID 118308858

About methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118308858) has the molecular formula C36H42FN3O5 and a molecular weight of 615.75 g/mol. Its IUPAC name is methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118308858
• Molecular Formula: C36H42FN3O5
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.31
• IUPAC Name: methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)cc3nc(-c4cccc(-c5cccc(F)c5O)c4)cn23)CC1
• InChI: InChI=1S/C36H42FN3O5/c1-8-19-44-36(6)15-17-39(18-16-36)33-30(32(34(42)43-7)45-35(3,4)5)23(2)20-29-38-28(22-40(29)33)25-12-9-11-24(21-25)26-13-10-14-27(37)31(26)41/h8-14,20-22,32,41H,1,15-19H2,2-7H3/t32-/m0/s1
• InChIKey: BUTFIRFROHMAMR-YTTGMZPUSA-N
• XLogP: 7.41
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118308858) is methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)cc3nc(-c4cccc(-c5cccc(F)c5O)c4)cn23)CC1.

What is the InChIKey of methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is BUTFIRFROHMAMR-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42FN3O5/c1-8-19-44-36(6)15-17-39(18-16-36)33-30(32(34(42)43-7)45-35(3,4)5)23(2)20-29-38-28(22-40(29)33)25-12-9-11-24(21-25)26-13-10-14-27(37)31(26)41/h8-14,20-22,32,41H,1,15-19H2,2-7H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 615.75 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[3-(3-fluoro-2-hydroxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118308858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).