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

C34H42F7N5O7 — CID 161037887

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

tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 161037887) has the molecular formula C34H42F7N5O7 and a molecular weight of 765.72 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 161037887
• Molecular Formula: C34H42F7N5O7
• Molecular Weight: 765.72 g/mol
• Exact Mass: 765.30
• IUPAC Name: tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)O
• InChI: InChI=1S/C23H25F5N4O3.C11H17F2NO4/c1-21(2,3)35-20(34)32-12-22(25,11-24)9-17(32)18(33)6-5-15-8-16(31-13-30-15)14-4-7-19(29-10-14)23(26,27)28;1-10(2,3)18-9(17)14-6-11(13,5-12)4-7(14)8(15)16/h4,7-8,10,13,17H,5-6,9,11-12H2,1-3H3;7H,4-6H2,1-3H3,(H,15,16)/t17-,22?;7-,11?/m00/s1
• InChIKey: UAMLSLOUYXFKOQ-QARPXYEPSA-N
• XLogP: 6.50
• TPSA: 152.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 161037887) is tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)O.

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

The InChIKey is UAMLSLOUYXFKOQ-QARPXYEPSA-N. The full InChI is InChI=1S/C23H25F5N4O3.C11H17F2NO4/c1-21(2,3)35-20(34)32-12-22(25,11-24)9-17(32)18(33)6-5-15-8-16(31-13-30-15)14-4-7-19(29-10-14)23(26,27)28;1-10(2,3)18-9(17)14-6-11(13,5-12)4-7(14)8(15)16/h4,7-8,10,13,17H,5-6,9,11-12H2,1-3H3;7H,4-6H2,1-3H3,(H,15,16)/t17-,22?;7-,11?/m00/s1.

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

tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 765.72 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161037887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).