(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

C31H35Cl2F2N3O4 — CID 59249446

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 59249446) has the molecular formula C31H35Cl2F2N3O4 and a molecular weight of 622.54 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
• PubChem CID: 59249446
• Molecular Formula: C31H35Cl2F2N3O4
• Molecular Weight: 622.54 g/mol
• Exact Mass: 621.20
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
• InChI: InChI=1S/C31H35Cl2F2N3O4/c1-30(2,18-9-12-42-13-10-18)15-25-31(17-36,22-7-6-19(32)14-24(22)34)26(21-4-3-5-23(33)27(21)35)28(38-25)29(41)37-11-8-20(40)16-39/h3-7,9,14,20,25-26,28,38-40H,8,10-13,15-16H2,1-2H3,(H,37,41)/t20-,25-,26-,28+,31-/m0/s1
• InChIKey: WGOVRUAFWXNMOI-PMWLPFDPSA-N
• XLogP: 4.78
• TPSA: 114.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 59249446) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]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-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is CC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

The InChIKey is WGOVRUAFWXNMOI-PMWLPFDPSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O4/c1-30(2,18-9-12-42-13-10-18)15-25-31(17-36,22-7-6-19(32)14-24(22)34)26(21-4-3-5-23(33)27(21)35)28(38-25)29(41)37-11-8-20(40)16-39/h3-7,9,14,20,25-26,28,38-40H,8,10-13,15-16H2,1-2H3,(H,37,41)/t20-,25-,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-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 622.54 g/mol, XLogP of 4.78, 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-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).