(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile

C26H26Cl2F2N2O — CID 57411193

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile (PubChem CID 57411193) has the molecular formula C26H26Cl2F2N2O and a molecular weight of 491.41 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile
• PubChem CID: 57411193
• Molecular Formula: C26H26Cl2F2N2O
• Molecular Weight: 491.41 g/mol
• Exact Mass: 490.14
• IUPAC Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile
• SMILES: C#CCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1CO
• InChI: InChI=1S/C26H26Cl2F2N2O/c1-5-11-32-21(14-33)23(17-7-6-8-19(28)24(17)30)26(15-31,22(32)13-25(2,3)4)18-10-9-16(27)12-20(18)29/h1,6-10,12,21-23,33H,11,13-14H2,2-4H3/t21-,22-,23-,26-/m0/s1
• InChIKey: UMASGBRBVBRKMH-HZLPDVBGSA-N
• XLogP: 5.93
• TPSA: 47.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.41
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile?

The IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile (CID 57411193) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile?

The canonical SMILES for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile is C#CCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1CO.

What is the InChIKey of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile?

The InChIKey is UMASGBRBVBRKMH-HZLPDVBGSA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O/c1-5-11-32-21(14-33)23(17-7-6-8-19(28)24(17)30)26(15-31,22(32)13-25(2,3)4)18-10-9-16(27)12-20(18)29/h1,6-10,12,21-23,33H,11,13-14H2,2-4H3/t21-,22-,23-,26-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile?

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile has a molecular weight of 491.41 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-prop-2-ynylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 57411193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).