tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride

C45H50ClF10N7O7 — CID 159914903

About tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride

tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride (PubChem CID 159914903) has the molecular formula C45H50ClF10N7O7 and a molecular weight of 1026.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride
• PubChem CID: 159914903
• Molecular Formula: C45H50ClF10N7O7
• Molecular Weight: 1026.37 g/mol
• Exact Mass: 1025.33
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.NCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1
• InChI: InChI=1S/C23H24F5N3O3.C12H9F4N3.C10H16FNO4.ClH/c1-22(2,3)34-21(33)31-12-15(24)10-17(31)18(32)6-4-13-8-16(30-20(25)9-13)14-5-7-19(29-11-14)23(26,27)28;13-11-4-7(5-17)3-9(19-11)8-1-2-10(18-6-8)12(14,15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;/h5,7-9,11,15,17H,4,6,10,12H2,1-3H3;1-4,6H,5,17H2;6-7H,4-5H2,1-3H3,(H,13,14);1H/t15-,17+;;6-,7+;/m1.1./s1
• InChIKey: UOCXLHCXCVWBKD-GVWYMYEXSA-N
• XLogP: 9.75
• TPSA: 191.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.37
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride?

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride (CID 159914903) is tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride?

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.NCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1.

What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride?

The InChIKey is UOCXLHCXCVWBKD-GVWYMYEXSA-N. The full InChI is InChI=1S/C23H24F5N3O3.C12H9F4N3.C10H16FNO4.ClH/c1-22(2,3)34-21(33)31-12-15(24)10-17(31)18(32)6-4-13-8-16(30-20(25)9-13)14-5-7-19(29-11-14)23(26,27)28;13-11-4-7(5-17)3-9(19-11)8-1-2-10(18-6-8)12(14,15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;/h5,7-9,11,15,17H,4,6,10,12H2,1-3H3;1-4,6H,5,17H2;6-7H,4-5H2,1-3H3,(H,13,14);1H/t15-,17+;;6-,7+;/m1.1./s1.

What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride?

tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 1026.37 g/mol, XLogP of 9.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 159914903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).