6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine

C28H34F3N5O5S — CID 171531403

About 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine

6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine (PubChem CID 171531403) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

• Compound Name: 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
• PubChem CID: 171531403
• Molecular Formula: C28H34F3N5O5S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.22
• IUPAC Name: 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
• SMILES: COCOc1cc(NC2CCN(C)CC2)c2nc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)c(CC(F)(F)F)n2c1
• InChI: InChI=1S/C28H34F3N5O5S/c1-35-12-9-19(10-13-35)33-24-14-20(41-18-39-2)17-36-25(16-28(29,30)31)22(34-27(24)36)6-5-11-32-23-8-7-21(42(4,37)38)15-26(23)40-3/h7-8,14-15,17,19,32-33H,9-13,16,18H2,1-4H3
• InChIKey: LBDJVADTLHCYQU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine?

The IUPAC name of 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine (CID 171531403) is 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine.

What is the SMILES notation for 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine?

The canonical SMILES for 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine is COCOc1cc(NC2CCN(C)CC2)c2nc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)c(CC(F)(F)F)n2c1.

What is the InChIKey of 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine?

The InChIKey is LBDJVADTLHCYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5S/c1-35-12-9-19(10-13-35)33-24-14-20(41-18-39-2)17-36-25(16-28(29,30)31)22(34-27(24)36)6-5-11-32-23-8-7-21(42(4,37)38)15-26(23)40-3/h7-8,14-15,17,19,32-33H,9-13,16,18H2,1-4H3.

What are the key properties of 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine?

6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine has a molecular weight of 609.67 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(methoxymethoxy)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 171531403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).