tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate

C44H49F7N8O7 — CID 157379469

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

tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (PubChem CID 157379469) has the molecular formula C44H49F7N8O7 and a molecular weight of 934.91 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 157379469
• Molecular Formula: C44H49F7N8O7
• Molecular Weight: 934.91 g/mol
• Exact Mass: 934.36
• IUPAC Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
• InChI: InChI=1S/C22H24F4N4O3.C22H25F3N4O4/c1-21(2,3)33-20(32)30-9-8-15(23)19(30)17(31)6-5-14-10-16(29-12-28-14)13-4-7-18(27-11-13)22(24,25)26;1-21(2,3)33-20(32)29-9-8-17(31)19(29)16(30)6-5-14-10-15(28-12-27-14)13-4-7-18(26-11-13)22(23,24)25/h4,7,10-12,15,19H,5-6,8-9H2,1-3H3;4,7,10-12,17,19,31H,5-6,8-9H2,1-3H3/t15-,19-;17-,19-/m01/s1
• InChIKey: BKRYLIWBXXKCQA-XPNWDNLBSA-N
• XLogP: 7.84
• TPSA: 190.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (CID 157379469) is tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.

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

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

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

The InChIKey is BKRYLIWBXXKCQA-XPNWDNLBSA-N. The full InChI is InChI=1S/C22H24F4N4O3.C22H25F3N4O4/c1-21(2,3)33-20(32)30-9-8-15(23)19(30)17(31)6-5-14-10-16(29-12-28-14)13-4-7-18(27-11-13)22(24,25)26;1-21(2,3)33-20(32)29-9-8-17(31)19(29)16(30)6-5-14-10-15(28-12-27-14)13-4-7-18(26-11-13)22(23,24)25/h4,7,10-12,15,19H,5-6,8-9H2,1-3H3;4,7,10-12,17,19,31H,5-6,8-9H2,1-3H3/t15-,19-;17-,19-/m01/s1.

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

tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate has a molecular weight of 934.91 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157379469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).