2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

C34H35F4N7O6S — CID 177160141

About 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160141) has the molecular formula C34H35F4N7O6S and a molecular weight of 745.76 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• PubChem CID: 177160141
• Molecular Formula: C34H35F4N7O6S
• Molecular Weight: 745.76 g/mol
• Exact Mass: 745.23
• IUPAC Name: 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(F)c3=O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2
• InChI: InChI=1S/C34H35F4N7O6S/c1-4-21-25(43-7-9-44(10-8-43)32(49)24-26(47)20(35)15-40-30(24)51-3)27(48)28-29(41-31(52-28)17-5-6-39-23(11-17)50-2)45(21)16-22(46)42-33-12-18(13-33)19(14-33)34(36,37)38/h5-6,11,15,18-19H,4,7-10,12-14,16H2,1-3H3,(H,40,47)(H,42,46)
• InChIKey: DEMHUSCJAUYBJB-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 151.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.76
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (CID 177160141) is 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(OC)[nH]cc(F)c3=O)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2.

What is the InChIKey of 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The InChIKey is DEMHUSCJAUYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N7O6S/c1-4-21-25(43-7-9-44(10-8-43)32(49)24-26(47)20(35)15-40-30(24)51-3)27(48)28-29(41-31(52-28)17-5-6-39-23(11-17)50-2)45(21)16-22(46)42-33-12-18(13-33)19(14-33)34(36,37)38/h5-6,11,15,18-19H,4,7-10,12-14,16H2,1-3H3,(H,40,47)(H,42,46).

What are the key properties of 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 745.76 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(5-fluoro-2-methoxy-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).