(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C27H32Cl2FN3O3 — CID 59249347

About (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 59249347) has the molecular formula C27H32Cl2FN3O3 and a molecular weight of 536.48 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 59249347
• Molecular Formula: C27H32Cl2FN3O3
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H32Cl2FN3O3/c1-26(2,3)13-22-27(15-31,20-8-7-18(29)12-21(20)30)23(16-5-4-6-17(28)11-16)24(33-22)25(36)32-10-9-19(35)14-34/h4-8,11-12,19,22-24,33-35H,9-10,13-14H2,1-3H3,(H,32,36)/t19-,22-,23-,24+,27-/m0/s1
• InChIKey: NNNSROISJHPOGB-QZFLLOCVSA-N
• XLogP: 4.31
• TPSA: 105.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 59249347) is (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.

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

The InChIKey is NNNSROISJHPOGB-QZFLLOCVSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O3/c1-26(2,3)13-22-27(15-31,20-8-7-18(29)12-21(20)30)23(16-5-4-6-17(28)11-16)24(33-22)25(36)32-10-9-19(35)14-34/h4-8,11-12,19,22-24,33-35H,9-10,13-14H2,1-3H3,(H,32,36)/t19-,22-,23-,24+,27-/m0/s1.

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

(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 536.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).