(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide

C33H48F4N4O4 — CID 24826591

About (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 24826591) has the molecular formula C33H48F4N4O4 and a molecular weight of 640.76 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 24826591
• Molecular Formula: C33H48F4N4O4
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.36
• IUPAC Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: CN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(F)(F)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C33H48F4N4O4/c1-31(2,3)39-17-24(23-9-8-20(34)14-26(23)35)25(18-39)28(43)40-16-22(15-27(40)29(44)38(6)7)41(30(45)32(4,5)19-42)21-10-12-33(36,37)13-11-21/h8-9,14,21-22,24-25,27,42H,10-13,15-19H2,1-7H3/t22-,24-,25+,27-/m0/s1
• InChIKey: YKZHIJXXQQEFMI-UQBYDPJISA-N
• XLogP: 4.26
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide (CID 24826591) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(F)(F)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is YKZHIJXXQQEFMI-UQBYDPJISA-N. The full InChI is InChI=1S/C33H48F4N4O4/c1-31(2,3)39-17-24(23-9-8-20(34)14-26(23)35)25(18-39)28(43)40-16-22(15-27(40)29(44)38(6)7)41(30(45)32(4,5)19-42)21-10-12-33(36,37)13-11-21/h8-9,14,21-22,24-25,27,42H,10-13,15-19H2,1-7H3/t22-,24-,25+,27-/m0/s1.

What are the key properties of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 640.76 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24826591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).