3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

C30H31ClFN5OS — CID 125065815

About 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 125065815) has the molecular formula C30H31ClFN5OS and a molecular weight of 564.13 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 125065815
• Molecular Formula: C30H31ClFN5OS
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.19
• IUPAC Name: 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3F)cc21
• InChI: InChI=1S/C30H31ClFN5OS/c1-18-17-30(2,3)36(4)25-16-21(31)20(15-19(18)25)28-27(24-11-7-8-13-33-24)35-29(39)37(28)14-12-26(38)34-23-10-6-5-9-22(23)32/h5-11,13,15-17,27-28H,12,14H2,1-4H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1
• InChIKey: VBXFRVHLIPXLKN-NSOVKSMOSA-N
• XLogP: 6.51
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 125065815) is 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

What is the SMILES notation for 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The canonical SMILES for 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3F)cc21.

What is the InChIKey of 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The InChIKey is VBXFRVHLIPXLKN-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H31ClFN5OS/c1-18-17-30(2,3)36(4)25-16-21(31)20(15-19(18)25)28-27(24-11-7-8-13-33-24)35-29(39)37(28)14-12-26(38)34-23-10-6-5-9-22(23)32/h5-11,13,15-17,27-28H,12,14H2,1-4H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1.

What are the key properties of 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 564.13 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 125065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).