methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

C36H30F6N2O8 — CID 166890162

About methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (PubChem CID 166890162) has the molecular formula C36H30F6N2O8 and a molecular weight of 732.63 g/mol. Its IUPAC name is methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
• PubChem CID: 166890162
• Molecular Formula: C36H30F6N2O8
• Molecular Weight: 732.63 g/mol
• Exact Mass: 732.19
• IUPAC Name: methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cc(F)c(N2C(C)=C(C(=O)OC)[C@H](c3cc(F)cc(F)c3[C@@H](C)F)C3=C2COC3=O)c(F)c1[C@H](C)F
• InChI: InChI=1S/C36H30F6N2O8/c1-12(37)23-17(7-16(39)8-19(23)40)28-26(34(46)50-6)15(4)44(22-11-52-36(48)30(22)28)32-20(41)9-18(24(13(2)38)31(32)42)27-25(33(45)49-5)14(3)43-21-10-51-35(47)29(21)27/h7-9,12-13,27-28,43H,10-11H2,1-6H3/t12-,13+,27+,28+/m1/s1
• InChIKey: ONKLFJUNPIZQDU-UUAYUTGVSA-N
• XLogP: 6.11
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (CID 166890162) is methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cc(F)c(N2C(C)=C(C(=O)OC)[C@H](c3cc(F)cc(F)c3[C@@H](C)F)C3=C2COC3=O)c(F)c1[C@H](C)F.

What is the InChIKey of methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?

The InChIKey is ONKLFJUNPIZQDU-UUAYUTGVSA-N. The full InChI is InChI=1S/C36H30F6N2O8/c1-12(37)23-17(7-16(39)8-19(23)40)28-26(34(46)50-6)15(4)44(22-11-52-36(48)30(22)28)32-20(41)9-18(24(13(2)38)31(32)42)27-25(33(45)49-5)14(3)43-21-10-51-35(47)29(21)27/h7-9,12-13,27-28,43H,10-11H2,1-6H3/t12-,13+,27+,28+/m1/s1.

What are the key properties of methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?

methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate has a molecular weight of 732.63 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 166890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).