(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide

C31H33Cl2F2N3O4 — CID 59249240

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 59249240) has the molecular formula C31H33Cl2F2N3O4 and a molecular weight of 620.52 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide
• PubChem CID: 59249240
• Molecular Formula: C31H33Cl2F2N3O4
• Molecular Weight: 620.52 g/mol
• Exact Mass: 619.18
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
• InChI: InChI=1S/C31H33Cl2F2N3O4/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24-,26-,28+,31-/m0/s1
• InChIKey: GFZJGUYGBHCVCU-ZDXXSAJZSA-N
• XLogP: 5.29
• TPSA: 118.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide (CID 59249240) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide is Cc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide?

The InChIKey is GFZJGUYGBHCVCU-ZDXXSAJZSA-N. The full InChI is InChI=1S/C31H33Cl2F2N3O4/c1-17-7-10-25(42-17)30(2,3)14-24-31(16-36,21-9-8-18(32)13-23(21)34)26(20-5-4-6-22(33)27(20)35)28(38-24)29(41)37-12-11-19(40)15-39/h4-10,13,19,24,26,28,38-40H,11-12,14-15H2,1-3H3,(H,37,41)/t19-,24-,26-,28+,31-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 620.52 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).