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

C22H24F4N4O3 — CID 157379470

About tert-butyl (2R,3S)-3-fluoro-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 (PubChem CID 157379470) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 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.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 157379470
• Molecular Formula: C22H24F4N4O3
• Molecular Weight: 468.45 g/mol
• Exact Mass: 468.18
• IUPAC Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• SMILES: 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/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/h4,7,10-12,15,19H,5-6,8-9H2,1-3H3/t15-,19-/m0/s1
• InChIKey: JJFKZZIGRWDWQQ-KXBFYZLASA-N
• XLogP: 4.41
• TPSA: 85.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

The IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (CID 157379470) is tert-butyl (2R,3S)-3-fluoro-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?

The canonical SMILES for tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is 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?

The InChIKey is JJFKZZIGRWDWQQ-KXBFYZLASA-N. The full InChI is InChI=1S/C22H24F4N4O3/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/h4,7,10-12,15,19H,5-6,8-9H2,1-3H3/t15-,19-/m0/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 (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate has a molecular weight of 468.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 157379470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).