methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate

C38H44FN3O5 — CID 123475402

About methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate

methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate (PubChem CID 123475402) has the molecular formula C38H44FN3O5 and a molecular weight of 641.78 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate
• PubChem CID: 123475402
• Molecular Formula: C38H44FN3O5
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.33
• IUPAC Name: methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate
• SMILES: C=CCOC1(C)CCN(c2c(C(OC)C(=O)OC)c(C)cc3nc(-c4cccc(-c5ccc(F)cc5OC(C)CC=C)c4)cn23)CC1
• InChI: InChI=1S/C38H44FN3O5/c1-8-11-26(4)47-32-23-29(39)14-15-30(32)27-12-10-13-28(22-27)31-24-42-33(40-31)21-25(3)34(35(44-6)37(43)45-7)36(42)41-18-16-38(5,17-19-41)46-20-9-2/h8-10,12-15,21-24,26,35H,1-2,11,16-20H2,3-7H3
• InChIKey: FKLAFSHXIMNBKM-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 74.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	7.88
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 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate?

The IUPAC name of methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate (CID 123475402) is methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate.

What is the SMILES notation for methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate?

The canonical SMILES for methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate is C=CCOC1(C)CCN(c2c(C(OC)C(=O)OC)c(C)cc3nc(-c4cccc(-c5ccc(F)cc5OC(C)CC=C)c4)cn23)CC1.

What is the InChIKey of methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate?

The InChIKey is FKLAFSHXIMNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN3O5/c1-8-11-26(4)47-32-23-29(39)14-15-30(32)27-12-10-13-28(22-27)31-24-42-33(40-31)21-25(3)34(35(44-6)37(43)45-7)36(42)41-18-16-38(5,17-19-41)46-20-9-2/h8-10,12-15,21-24,26,35H,1-2,11,16-20H2,3-7H3.

What are the key properties of methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate?

methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate has a molecular weight of 641.78 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(4-fluoro-2-pent-4-en-2-yloxyphenyl)phenyl]-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-methoxyacetate is sourced from PubChem (CID 123475402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).