3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C99H88F15N5O22 — CID 163484060

About 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 163484060) has the molecular formula C99H88F15N5O22 and a molecular weight of 1984.78 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 163484060
• Molecular Formula: C99H88F15N5O22
• Molecular Weight: 1984.78 g/mol
• Exact Mass: 1983.57
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1c1cccc(F)c1C1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1[C@@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1[C@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@H]1CC1(F)F
• InChI: InChI=1S/C23H24F3NO6.4C19H16F3NO4/c1-5-32-22(30)20-16(10-33-12(3)28)27-11(2)17(21(29)31-4)19(20)13-7-6-8-15(24)18(13)14-9-23(14,25)26;4*1-8-13(17(24)26-2)15(16-12(23-8)7-27-18(16)25)9-4-3-5-11(20)14(9)10-6-19(10,21)22/h6-8,14,19,27H,5,9-10H2,1-4H3;4*3-5,10,15,23H,6-7H2,1-2H3/t;2*10-,15+;2*10-,15-/m.1010/s1
• InChIKey: CHAPXDSAPYJXTL-JJWUKZFZSA-N
• XLogP: 15.03
• TPSA: 349.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.78
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 163484060) is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1c1cccc(F)c1C1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1[C@@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1[C@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H]1CC1(F)F.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@H]1CC1(F)F.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The InChIKey is CHAPXDSAPYJXTL-JJWUKZFZSA-N. The full InChI is InChI=1S/C23H24F3NO6.4C19H16F3NO4/c1-5-32-22(30)20-16(10-33-12(3)28)27-11(2)17(21(29)31-4)19(20)13-7-6-8-15(24)18(13)14-9-23(14,25)26;4*1-8-13(17(24)26-2)15(16-12(23-8)7-27-18(16)25)9-4-3-5-11(20)14(9)10-6-19(10,21)22/h6-8,14,19,27H,5,9-10H2,1-4H3;4*3-5,10,15,23H,6-7H2,1-2H3/t;2*10-,15+;2*10-,15-/m.1010/s1.

What are the key properties of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 1984.78 g/mol, XLogP of 15.03, 19 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 163484060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).