methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate

C25H26ClFN4O3 — CID 42324027

About methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 42324027) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate
• PubChem CID: 42324027
• Molecular Formula: C25H26ClFN4O3
• Molecular Weight: 484.96 g/mol
• Exact Mass: 484.17
• IUPAC Name: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H26ClFN4O3/c1-15-10-16(2)31(29-15)19-7-4-6-17(11-19)24(32)28-18-12-23(25(33)34-3)30(13-18)14-20-21(26)8-5-9-22(20)27/h4-11,18,23H,12-14H2,1-3H3,(H,28,32)/t18-,23+/m1/s1
• InChIKey: MJQQGSUHWQXZCT-JPYJTQIMSA-N
• XLogP: 3.83
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.96
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate (CID 42324027) is methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1c(F)cccc1Cl.

What is the InChIKey of methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate?

The InChIKey is MJQQGSUHWQXZCT-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-15-10-16(2)31(29-15)19-7-4-6-17(11-19)24(32)28-18-12-23(25(33)34-3)30(13-18)14-20-21(26)8-5-9-22(20)27/h4-11,18,23H,12-14H2,1-3H3,(H,28,32)/t18-,23+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42324027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).