[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

C33H35F2N3O6 — CID 157023240

About [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 157023240) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
• PubChem CID: 157023240
• Molecular Formula: C33H35F2N3O6
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.25
• IUPAC Name: [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-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)c2ccc(C)cc2)n1
• InChI: InChI=1S/C33H35F2N3O6/c1-20-7-12-26(13-8-20)37(3)31(40)27-6-4-5-25(36-27)19-43-32(41)28-15-24(17-38(28)21(2)39)23-11-14-29(44-33(34)35)30(16-23)42-18-22-9-10-22/h4-8,11-14,16,22,24,28,33H,9-10,15,17-19H2,1-3H3/t24?,28-/m0/s1
• InChIKey: ZVHLMFIYCPAJGJ-AZKKKJBWSA-N
• XLogP: 5.50
• TPSA: 98.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 157023240) is [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-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)c2ccc(C)cc2)n1.

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

The InChIKey is ZVHLMFIYCPAJGJ-AZKKKJBWSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c1-20-7-12-26(13-8-20)37(3)31(40)27-6-4-5-25(36-27)19-43-32(41)28-15-24(17-38(28)21(2)39)23-11-14-29(44-33(34)35)30(16-23)42-18-22-9-10-22/h4-8,11-14,16,22,24,28,33H,9-10,15,17-19H2,1-3H3/t24?,28-/m0/s1.

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

[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 607.65 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157023240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).