2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C37H47F3N8O9S — CID 67057223

About 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057223) has the molecular formula C37H47F3N8O9S and a molecular weight of 836.89 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• PubChem CID: 67057223
• Molecular Formula: C37H47F3N8O9S
• Molecular Weight: 836.89 g/mol
• Exact Mass: 836.31
• IUPAC Name: 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN3CCOCC3)cnc2OCCN2CCOCC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN1CCOCC1
• InChI: InChI=1S/C37H47F3N8O9S/c1-2-41-36(51)45-31-30(35(50)57-20-11-48-7-16-54-17-8-48)29(33-44-28(24-58-33)37(38,39)40)27(23-42-31)26-21-25(34(49)56-19-10-47-5-14-53-15-6-47)22-43-32(26)55-18-9-46-3-12-52-13-4-46/h21-24H,2-20H2,1H3,(H2,41,42,45,51)
• InChIKey: IHGNFVKKMLAIQA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 179.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.89
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057223) is 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN3CCOCC3)cnc2OCCN2CCOCC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The InChIKey is IHGNFVKKMLAIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N8O9S/c1-2-41-36(51)45-31-30(35(50)57-20-11-48-7-16-54-17-8-48)29(33-44-28(24-58-33)37(38,39)40)27(23-42-31)26-21-25(34(49)56-19-10-47-5-14-53-15-6-47)22-43-32(26)55-18-9-46-3-12-52-13-4-46/h21-24H,2-20H2,1H3,(H2,41,42,45,51).

What are the key properties of 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 836.89 g/mol, XLogP of 3.12, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).