(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C28H32F2N4O3 — CID 170955144

About (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 170955144) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955144
• Molecular Formula: C28H32F2N4O3
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cn([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3cccc(F)c3F)cc2)C(C)C)cn1
• InChI: InChI=1S/C28H32F2N4O3/c1-17(2)26(33-14-18(3)31-16-33)28(37)34-13-5-8-24(34)27(36)32-23(15-35)20-11-9-19(10-12-20)21-6-4-7-22(29)25(21)30/h4,6-7,9-12,14,16-17,23-24,26,35H,5,8,13,15H2,1-3H3,(H,32,36)/t23-,24-,26-/m0/s1
• InChIKey: IELDQYGIEHBPSN-GNKBHMEESA-N
• XLogP: 4.17
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 170955144) is (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cn([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3cccc(F)c3F)cc2)C(C)C)cn1.

What is the InChIKey of (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IELDQYGIEHBPSN-GNKBHMEESA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-17(2)26(33-14-18(3)31-16-33)28(37)34-13-5-8-24(34)27(36)32-23(15-35)20-11-9-19(10-12-20)21-6-4-7-22(29)25(21)30/h4,6-7,9-12,14,16-17,23-24,26,35H,5,8,13,15H2,1-3H3,(H,32,36)/t23-,24-,26-/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).