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

C41H41ClF10N6O4 — CID 157130931

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

tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (PubChem CID 157130931) 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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
• PubChem CID: 157130931
• Molecular Formula: C41H41ClF10N6O4
• Molecular Weight: 907.25 g/mol
• Exact Mass: 906.27
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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.Cl.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C23H24F5N3O3.C18H16F5N3O.ClH/c1-22(2,3)34-21(33)31-12-15(24)10-17(31)18(32)6-4-13-8-16(30-20(25)9-13)14-5-7-19(29-11-14)23(26,27)28;19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23;/h5,7-9,11,15,17H,4,6,10,12H2,1-3H3;2,4-6,8,12,14,24H,1,3,7,9H2;1H/t15-,17+;12-,14+;/m11./s1
• InChIKey: AXMJYIXKBZBINV-CDMIKTIYSA-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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (CID 157130931) is tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;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.Cl.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.

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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

The InChIKey is AXMJYIXKBZBINV-CDMIKTIYSA-N. The full InChI is InChI=1S/C23H24F5N3O3.C18H16F5N3O.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;19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23;/h5,7-9,11,15,17H,4,6,10,12H2,1-3H3;2,4-6,8,12,14,24H,1,3,7,9H2;1H/t15-,17+;12-,14+;/m11./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;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 157130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).