tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride

C41H41ClF10N6O4 — CID 158795076

About tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride

tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride (PubChem CID 158795076) has the molecular formula C41H41ClF10N6O4 and a molecular weight of 907.25 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
• PubChem CID: 158795076
• Molecular Formula: C41H41ClF10N6O4
• Molecular Weight: 907.25 g/mol
• Exact Mass: 906.27
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C23H24F5N3O3.C18H16F5N3O.ClH/c1-22(2,3)34-21(33)31-12-15(24)10-18(31)19(32)7-5-16-8-13(9-20(25)30-16)17-6-4-14(11-29-17)23(26,27)28;19-12-7-15(25-9-12)16(27)4-2-13-5-10(6-17(20)26-13)14-3-1-11(8-24-14)18(21,22)23;/h4,6,8-9,11,15,18H,5,7,10,12H2,1-3H3;1,3,5-6,8,12,15,25H,2,4,7,9H2;1H/t15-,18+;12-,15+;/m11./s1
• InChIKey: OSCNQBKYGTVJOQ-WHMTURELSA-N
• XLogP: 9.08
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.25
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride (CID 158795076) is tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?

The InChIKey is OSCNQBKYGTVJOQ-WHMTURELSA-N. The full InChI is InChI=1S/C23H24F5N3O3.C18H16F5N3O.ClH/c1-22(2,3)34-21(33)31-12-15(24)10-18(31)19(32)7-5-16-8-13(9-20(25)30-16)17-6-4-14(11-29-17)23(26,27)28;19-12-7-15(25-9-12)16(27)4-2-13-5-10(6-17(20)26-13)14-3-1-11(8-24-14)18(21,22)23;/h4,6,8-9,11,15,18H,5,7,10,12H2,1-3H3;1,3,5-6,8,12,15,25H,2,4,7,9H2;1H/t15-,18+;12-,15+;/m11./s1.

What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?

tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride has a molecular weight of 907.25 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158795076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).