[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone

C31H36ClF2N5O2 — CID 143937814

About [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone

[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone (PubChem CID 143937814) has the molecular formula C31H36ClF2N5O2 and a molecular weight of 584.11 g/mol. Its IUPAC name is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone.

Molecular Properties

• Compound Name: [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone
• PubChem CID: 143937814
• Molecular Formula: C31H36ClF2N5O2
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.25
• IUPAC Name: [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone
• SMILES: CC(C)(C)N1CC(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)C3N=CC=N3)CC2)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C31H36ClF2N5O2/c1-31(2,3)38-18-24(23-11-10-22(33)17-26(23)34)25(19-38)29(40)37-14-4-5-27(20-6-8-21(32)9-7-20)39(16-15-37)30(41)28-35-12-13-36-28/h6-13,17,24-25,27-28H,4-5,14-16,18-19H2,1-3H3/t24-,25?,27-/m0/s1
• InChIKey: CYXKWQVBFQDDME-OYLCDDCGSA-N
• XLogP: 5.11
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone?

The IUPAC name of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone (CID 143937814) is [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone.

What is the SMILES notation for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone?

The canonical SMILES for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone is CC(C)(C)N1CC(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)C3N=CC=N3)CC2)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone?

The InChIKey is CYXKWQVBFQDDME-OYLCDDCGSA-N. The full InChI is InChI=1S/C31H36ClF2N5O2/c1-31(2,3)38-18-24(23-11-10-22(33)17-26(23)34)25(19-38)29(40)37-14-4-5-27(20-6-8-21(32)9-7-20)39(16-15-37)30(41)28-35-12-13-36-28/h6-13,17,24-25,27-28H,4-5,14-16,18-19H2,1-3H3/t24-,25?,27-/m0/s1.

What are the key properties of [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone?

[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone has a molecular weight of 584.11 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone is sourced from PubChem (CID 143937814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).