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

C43H48Cl2F8N6O4 — CID 157391641

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

tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride (PubChem CID 157391641) has the molecular formula C43H48Cl2F8N6O4 and a molecular weight of 935.78 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
• PubChem CID: 157391641
• Molecular Formula: C43H48Cl2F8N6O4
• Molecular Weight: 935.78 g/mol
• Exact Mass: 934.30
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
• SMILES: Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1.Cl.Cl
• InChI: InChI=1S/C24H27F4N3O3.C19H19F4N3O.2ClH/c1-14-11-29-17(10-18(14)15-5-8-21(30-12-15)24(26,27)28)6-7-20(32)19-9-16(25)13-31(19)22(33)34-23(2,3)4;1-11-8-24-14(3-4-17(27)16-6-13(20)10-25-16)7-15(11)12-2-5-18(26-9-12)19(21,22)23;;/h5,8,10-12,16,19H,6-7,9,13H2,1-4H3;2,5,7-9,13,16,25H,3-4,6,10H2,1H3;2*1H/t16-,19+;13-,16+;;/m11../s1
• InChIKey: LQEBLEVZDYGGFN-PZCNMTCVSA-N
• XLogP: 9.84
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.78
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride (CID 157391641) is tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride.

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

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride is Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1.Cl.Cl.

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

The InChIKey is LQEBLEVZDYGGFN-PZCNMTCVSA-N. The full InChI is InChI=1S/C24H27F4N3O3.C19H19F4N3O.2ClH/c1-14-11-29-17(10-18(14)15-5-8-21(30-12-15)24(26,27)28)6-7-20(32)19-9-16(25)13-31(19)22(33)34-23(2,3)4;1-11-8-24-14(3-4-17(27)16-6-13(20)10-25-16)7-15(11)12-2-5-18(26-9-12)19(21,22)23;;/h5,8,10-12,16,19H,6-7,9,13H2,1-4H3;2,5,7-9,13,16,25H,3-4,6,10H2,1H3;2*1H/t16-,19+;13-,16+;;/m11../s1.

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

tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride has a molecular weight of 935.78 g/mol, XLogP of 9.84, 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-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 157391641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).