N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide

C34H38F2N6O6S — CID 177160153

About N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide

N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide (PubChem CID 177160153) has the molecular formula C34H38F2N6O6S and a molecular weight of 696.78 g/mol. Its IUPAC name is N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 177160153
• Molecular Formula: C34H38F2N6O6S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.25
• IUPAC Name: N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc2n1CC(=O)NC12CC(C1)[C@H](C(F)F)C2
• InChI: InChI=1S/C34H38F2N6O6S/c1-2-22-26(40-6-8-41(9-7-40)33(46)25-27(44)20-5-12-48-23(20)16-37-25)28(45)29-31(38-32(49-29)18-3-10-47-11-4-18)42(22)17-24(43)39-34-13-19(14-34)21(15-34)30(35)36/h3,16,19,21,30,44H,2,4-15,17H2,1H3,(H,39,43)/t19?,21-,34?/m1/s1
• InChIKey: PQCWVSXKXFLDTP-ZFSZBLEMSA-N
• XLogP: 3.37
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide (CID 177160153) is N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc2n1CC(=O)NC12CC(C1)[C@H](C(F)F)C2.

What is the InChIKey of N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is PQCWVSXKXFLDTP-ZFSZBLEMSA-N. The full InChI is InChI=1S/C34H38F2N6O6S/c1-2-22-26(40-6-8-41(9-7-40)33(46)25-27(44)20-5-12-48-23(20)16-37-25)28(45)29-31(38-32(49-29)18-3-10-47-11-4-18)42(22)17-24(43)39-34-13-19(14-34)21(15-34)30(35)36/h3,16,19,21,30,44H,2,4-15,17H2,1H3,(H,39,43)/t19?,21-,34?/m1/s1.

What are the key properties of N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide?

N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 696.78 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(difluoromethyl)-1-bicyclo[2.1.1]hexanyl]-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[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 177160153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).