tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C22H23ClF4N4O3 — CID 118019869

About tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118019869) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 118019869
• Molecular Formula: C22H23ClF4N4O3
• Molecular Weight: 502.90 g/mol
• Exact Mass: 502.14
• IUPAC Name: tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1
• InChI: InChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-14(24)8-16(31)19(32)29-9-12-6-15(30-18(23)7-12)13-4-5-17(28-10-13)22(25,26)27/h4-7,10,14,16H,8-9,11H2,1-3H3,(H,29,32)/t14-,16+/m1/s1
• InChIKey: HPWCKECKCJDGFU-ZBFHGGJFSA-N
• XLogP: 4.78
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118019869) is tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1.

What is the InChIKey of tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is HPWCKECKCJDGFU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-14(24)8-16(31)19(32)29-9-12-6-15(30-18(23)7-12)13-4-5-17(28-10-13)22(25,26)27/h4-7,10,14,16H,8-9,11H2,1-3H3,(H,29,32)/t14-,16+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 502.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118019869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).