(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide

C29H28Cl2F2N4O2 — CID 59249454

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 59249454) has the molecular formula C29H28Cl2F2N4O2 and a molecular weight of 573.47 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 59249454
• Molecular Formula: C29H28Cl2F2N4O2
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.16
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cn1
• InChI: InChI=1S/C29H28Cl2F2N4O2/c1-28(2,3)13-22-29(15-34,19-10-8-16(30)12-21(19)32)24(18-6-5-7-20(31)25(18)33)26(37-22)27(38)36-17-9-11-23(39-4)35-14-17/h5-12,14,22,24,26,37H,13H2,1-4H3,(H,36,38)/t22-,24-,26+,29-/m0/s1
• InChIKey: YSXPSKQLZXKDFU-QRQOKOAMSA-N
• XLogP: 6.64
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide (CID 59249454) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)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-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cn1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is YSXPSKQLZXKDFU-QRQOKOAMSA-N. The full InChI is InChI=1S/C29H28Cl2F2N4O2/c1-28(2,3)13-22-29(15-34,19-10-8-16(30)12-21(19)32)24(18-6-5-7-20(31)25(18)33)26(37-22)27(38)36-17-9-11-23(39-4)35-14-17/h5-12,14,22,24,26,37H,13H2,1-4H3,(H,36,38)/t22-,24-,26+,29-/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-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 573.47 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2,2-dimethylpropyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).