(2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide

C27H28ClFN4O4 — CID 44582222

About (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 44582222) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-4-ethoxy-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide
• PubChem CID: 44582222
• Molecular Formula: C27H28ClFN4O4
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.18
• IUPAC Name: (2R,4R)-1-N-(4-chlorophenyl)-4-ethoxy-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1,2-dicarboxamide
• SMILES: CC[C@]1(C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F)OCC
• InChI: InChI=1S/C27H28ClFN4O4/c1-3-27(37-4-2)16-23(33(17-27)26(36)30-19-10-8-18(28)9-11-19)25(35)31-22-13-12-20(15-21(22)29)32-14-6-5-7-24(32)34/h5-15,23H,3-4,16-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,27-/m1/s1
• InChIKey: UWNXIUNQIATKBA-YIXXDRMTSA-N
• XLogP: 3.90
• TPSA: 91.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: 909

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide (CID 44582222) is (2R,4R)-1-N-(4-chlorophenyl)-4-ethoxy-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide is CC[C@]1(C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F)OCC.

What is the InChIKey of (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide?

The InChIKey is UWNXIUNQIATKBA-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-3-27(37-4-2)16-23(33(17-27)26(36)30-19-10-8-18(28)9-11-19)25(35)31-22-13-12-20(15-21(22)29)32-14-6-5-7-24(32)34/h5-15,23H,3-4,16-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,27-/m1/s1.

What are the key properties of (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide?

(2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 44582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).