methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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

C42H52FN3O5 — CID 118308789

About methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 118308789) has the molecular formula C42H52FN3O5 and a molecular weight of 697.89 g/mol. Its IUPAC name is methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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: 118308789
• Molecular Formula: C42H52FN3O5
• Molecular Weight: 697.89 g/mol
• Exact Mass: 697.39
• IUPAC Name: methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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(-c5c(F)cc(C)cc5O[C@@H](C)CC=C)c4)cn23)CC1
• InChI: InChI=1S/C42H52FN3O5/c1-11-14-29(5)50-34-23-27(3)22-32(43)37(34)31-16-13-15-30(25-31)33-26-46-35(44-33)24-28(4)36(38(40(47)48-10)51-41(6,7)8)39(46)45-19-17-42(9,18-20-45)49-21-12-2/h11-13,15-16,22-26,29,38H,1-2,14,17-21H2,3-10H3/t29-,38-/m0/s1
• InChIKey: RCWGUWYCJGUSAJ-HTOJEEBVSA-N
• XLogP: 9.36
• TPSA: 74.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.89
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 118308789) is methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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(-c5c(F)cc(C)cc5O[C@@H](C)CC=C)c4)cn23)CC1.

What is the InChIKey of methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 RCWGUWYCJGUSAJ-HTOJEEBVSA-N. The full InChI is InChI=1S/C42H52FN3O5/c1-11-14-29(5)50-34-23-27(3)22-32(43)37(34)31-16-13-15-30(25-31)33-26-46-35(44-33)24-28(4)36(38(40(47)48-10)51-41(6,7)8)39(46)45-19-17-42(9,18-20-45)49-21-12-2/h11-13,15-16,22-26,29,38H,1-2,14,17-21H2,3-10H3/t29-,38-/m0/s1.

What are the key properties of methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 697.89 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[3-[2-fluoro-4-methyl-6-[(2S)-pent-4-en-2-yl]oxyphenyl]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 118308789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).