2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

C31H31F4N3O5S — CID 58207684

About 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (PubChem CID 58207684) has the molecular formula C31H31F4N3O5S and a molecular weight of 633.66 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• PubChem CID: 58207684
• Molecular Formula: C31H31F4N3O5S
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.19
• IUPAC Name: 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
• SMILES: CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31F4N3O5S/c1-5-12-38(29(40)43-30(2,3)4)17-20-6-8-22(37-16-20)26-15-23-28(44-26)25(10-11-36-23)42-24-9-7-19(13-21(24)32)14-27(39)41-18-31(33,34)35/h6-11,13,15-16H,5,12,14,17-18H2,1-4H3
• InChIKey: WPQGHTCCTBIUAB-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The IUPAC name of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (CID 58207684) is 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

The InChIKey is WPQGHTCCTBIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O5S/c1-5-12-38(29(40)43-30(2,3)4)17-20-6-8-22(37-16-20)26-15-23-28(44-26)25(10-11-36-23)42-24-9-7-19(13-21(24)32)14-27(39)41-18-31(33,34)35/h6-11,13,15-16H,5,12,14,17-18H2,1-4H3.

What are the key properties of 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?

2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate has a molecular weight of 633.66 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is sourced from PubChem (CID 58207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).