ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C52H56F10N6O10 — CID 160586463

About ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 160586463) has the molecular formula C52H56F10N6O10 and a molecular weight of 1115.03 g/mol. Its IUPAC name is ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 160586463
• Molecular Formula: C52H56F10N6O10
• Molecular Weight: 1115.03 g/mol
• Exact Mass: 1114.39
• IUPAC Name: ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CCOC(=O)c1cc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30F5N3O5.C25H26F5N3O5/c1-6-39-24(37)17-9-16(12-34-23(17)27(30,31)32)20-10-15(19(29)13-33-20)7-8-22(36)21-11-18(28)14(2)35(21)25(38)40-26(3,4)5;1-12-16(26)9-19(33(12)23(37)38-24(2,3)4)20(34)6-5-13-8-18(31-11-17(13)27)14-7-15(22(35)36)21(32-10-14)25(28,29)30/h9-10,12-14,18,21H,6-8,11H2,1-5H3;7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,35,36)/t14-,18+,21-;12-,16+,19-/m00/s1
• InChIKey: RCLNFVZINLELLB-GHISTYPJSA-N
• XLogP: 10.95
• TPSA: 208.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.03
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 160586463) is ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is RCLNFVZINLELLB-GHISTYPJSA-N. The full InChI is InChI=1S/C27H30F5N3O5.C25H26F5N3O5/c1-6-39-24(37)17-9-16(12-34-23(17)27(30,31)32)20-10-15(19(29)13-33-20)7-8-22(36)21-11-18(28)14(2)35(21)25(38)40-26(3,4)5;1-12-16(26)9-19(33(12)23(37)38-24(2,3)4)20(34)6-5-13-8-18(31-11-17(13)27)14-7-15(22(35)36)21(32-10-14)25(28,29)30/h9-10,12-14,18,21H,6-8,11H2,1-5H3;7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,35,36)/t14-,18+,21-;12-,16+,19-/m00/s1.

What are the key properties of ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1115.03 g/mol, XLogP of 10.95, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 160586463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).