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

C31H31Cl2F2N3O3 — CID 129084020

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 129084020) has the molecular formula C31H31Cl2F2N3O3 and a molecular weight of 602.51 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-[4-(hydroxymethyl)-2-methoxyphenyl]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-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 129084020
• Molecular Formula: C31H31Cl2F2N3O3
• Molecular Weight: 602.51 g/mol
• Exact Mass: 601.17
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(CO)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C31H31Cl2F2N3O3/c1-30(2,3)14-25-31(16-36,20-10-9-18(32)13-22(20)34)26(19-6-5-7-21(33)27(19)35)28(38-25)29(40)37-23-11-8-17(15-39)12-24(23)41-4/h5-13,25-26,28,38-39H,14-15H2,1-4H3,(H,37,40)/t25-,26-,28+,31-/m0/s1
• InChIKey: IMTBHBFUMZIULL-QBEYULMJSA-N
• XLogP: 6.73
• TPSA: 94.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
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-[4-(hydroxymethyl)-2-methoxyphenyl]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-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 129084020) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]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-[4-(hydroxymethyl)-2-methoxyphenyl]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-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide is COc1cc(CO)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

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-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is IMTBHBFUMZIULL-QBEYULMJSA-N. The full InChI is InChI=1S/C31H31Cl2F2N3O3/c1-30(2,3)14-25-31(16-36,20-10-9-18(32)13-22(20)34)26(19-6-5-7-21(33)27(19)35)28(38-25)29(40)37-23-11-8-17(15-39)12-24(23)41-4/h5-13,25-26,28,38-39H,14-15H2,1-4H3,(H,37,40)/t25-,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-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 602.51 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 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-[4-(hydroxymethyl)-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129084020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).