[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

C27H31F2N3O6 — CID 166820217

About [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 166820217) has the molecular formula C27H31F2N3O6 and a molecular weight of 531.56 g/mol. Its IUPAC name is [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
• PubChem CID: 166820217
• Molecular Formula: C27H31F2N3O6
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.22
• IUPAC Name: [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
• SMILES: CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)N(C)C)n1
• InChI: InChI=1S/C27H31F2N3O6/c1-16(33)32-13-19(18-9-10-23(38-27(28)29)24(12-18)36-14-17-7-8-17)11-22(32)26(35)37-15-20-5-4-6-21(30-20)25(34)31(2)3/h4-6,9-10,12,17,19,22,27H,7-8,11,13-15H2,1-3H3/t19?,22-/m1/s1
• InChIKey: ROUOWRSOXZPEOY-AVKWCDSFSA-N
• XLogP: 3.62
• TPSA: 98.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?

The IUPAC name of [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 166820217) is [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)N(C)C)n1.

What is the InChIKey of [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?

The InChIKey is ROUOWRSOXZPEOY-AVKWCDSFSA-N. The full InChI is InChI=1S/C27H31F2N3O6/c1-16(33)32-13-19(18-9-10-23(38-27(28)29)24(12-18)36-14-17-7-8-17)11-22(32)26(35)37-15-20-5-4-6-21(30-20)25(34)31(2)3/h4-6,9-10,12,17,19,22,27H,7-8,11,13-15H2,1-3H3/t19?,22-/m1/s1.

What are the key properties of [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?

[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 531.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166820217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).