N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide

C33H36F2N6O6S — CID 177160090

About N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide

N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide (PubChem CID 177160090) has the molecular formula C33H36F2N6O6S and a molecular weight of 682.75 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide
• PubChem CID: 177160090
• Molecular Formula: C33H36F2N6O6S
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.24
• IUPAC Name: N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)sc2n1CC(=O)NC12CC(C(F)F)(C1)C2
• InChI: InChI=1S/C33H36F2N6O6S/c1-2-20-25(39-6-8-40(9-7-39)29(45)23-26(43)19-5-12-47-21(19)13-36-23)27(44)24-30(48-28(37-24)18-3-10-46-11-4-18)41(20)14-22(42)38-33-15-32(16-33,17-33)31(34)35/h3,13,31,43H,2,4-12,14-17H2,1H3,(H,38,42)
• InChIKey: FDNTWXGXELHDRV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide?

The IUPAC name of N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide (CID 177160090) is N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)sc2n1CC(=O)NC12CC(C(F)F)(C1)C2.

What is the InChIKey of N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide?

The InChIKey is FDNTWXGXELHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O6S/c1-2-20-25(39-6-8-40(9-7-39)29(45)23-26(43)19-5-12-47-21(19)13-36-23)27(44)24-30(48-28(37-24)18-3-10-46-11-4-18)41(20)14-22(42)38-33-15-32(16-33,17-33)31(34)35/h3,13,31,43H,2,4-12,14-17H2,1H3,(H,38,42).

What are the key properties of N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide?

N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide has a molecular weight of 682.75 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 177160090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).