3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide

C29H36Cl2F2N4O5S — CID 86640435

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide (PubChem CID 86640435) has the molecular formula C29H36Cl2F2N4O5S and a molecular weight of 661.60 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide
• PubChem CID: 86640435
• Molecular Formula: C29H36Cl2F2N4O5S
• Molecular Weight: 661.60 g/mol
• Exact Mass: 660.18
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(CCNS(C)(=O)=O)CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H36Cl2F2N4O5S/c1-28(2,10-12-36-43(3,41)42)14-23-29(16-34,20-8-7-17(30)13-22(20)32)24(19-5-4-6-21(31)25(19)33)26(37-23)27(40)35-11-9-18(39)15-38/h4-8,13,18,23-24,26,36-39H,9-12,14-15H2,1-3H3,(H,35,40)/t18-,23?,24?,26?,29?/m0/s1
• InChIKey: MBJNNGJUFUFJON-ADLIRBCJSA-N
• XLogP: 3.37
• TPSA: 151.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide (CID 86640435) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide is CC(C)(CCNS(C)(=O)=O)CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

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

The InChIKey is MBJNNGJUFUFJON-ADLIRBCJSA-N. The full InChI is InChI=1S/C29H36Cl2F2N4O5S/c1-28(2,10-12-36-43(3,41)42)14-23-29(16-34,20-8-7-17(30)13-22(20)32)24(19-5-4-6-21(31)25(19)33)26(37-23)27(40)35-11-9-18(39)15-38/h4-8,13,18,23-24,26,36-39H,9-12,14-15H2,1-3H3,(H,35,40)/t18-,23?,24?,26?,29?/m0/s1.

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

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide has a molecular weight of 661.60 g/mol, XLogP of 3.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86640435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).