2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C43H43F6N7O9S — CID 155562107

About 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155562107) has the molecular formula C43H43F6N7O9S and a molecular weight of 947.91 g/mol. Its IUPAC name is 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155562107
• Molecular Formula: C43H43F6N7O9S
• Molecular Weight: 947.91 g/mol
• Exact Mass: 947.27
• IUPAC Name: 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(CCc5ccccc5)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H41N7O5S.2C2HF3O2/c1-45-26-31(42-36(47)29-12-14-30(41-25-29)13-8-28-9-15-32(50-2)16-10-28)24-33(45)37(48)44-39-43-35(34(52-39)17-11-27-6-4-3-5-7-27)38(49)40-18-19-46-20-22-51-23-21-46;2*3-2(4,5)1(6)7/h3-10,12-16,24-26H,11,17-23H2,1-2H3,(H,40,49)(H,42,47)(H,43,44,48);2*(H,6,7)/b13-8+
• InChIKey: ZGKAZEXWBZMSGG-LIYVDSPJSA-N
• XLogP: 6.67
• TPSA: 214.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.91
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155562107) is 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(CCc5ccccc5)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZGKAZEXWBZMSGG-LIYVDSPJSA-N. The full InChI is InChI=1S/C39H41N7O5S.2C2HF3O2/c1-45-26-31(42-36(47)29-12-14-30(41-25-29)13-8-28-9-15-32(50-2)16-10-28)24-33(45)37(48)44-39-43-35(34(52-39)17-11-27-6-4-3-5-7-27)38(49)40-18-19-46-20-22-51-23-21-46;2*3-2(4,5)1(6)7/h3-10,12-16,24-26H,11,17-23H2,1-2H3,(H,40,49)(H,42,47)(H,43,44,48);2*(H,6,7)/b13-8+;;.

What are the key properties of 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 947.91 g/mol, XLogP of 6.67, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155562107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).