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

C30H29ClFN5O2S — CID 100691164

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

3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 100691164) has the molecular formula C30H29ClFN5O2S and a molecular weight of 578.11 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 100691164
• Molecular Formula: C30H29ClFN5O2S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.17
• IUPAC Name: 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C
• InChI: InChI=1S/C30H29ClFN5O2S/c1-18-16-23(19(2)37(18)25-17-20(31)7-12-26(25)39-3)29-28(24-6-4-5-14-33-24)35-30(40)36(29)15-13-27(38)34-22-10-8-21(32)9-11-22/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,40)/t28-,29-/m1/s1
• InChIKey: LFVNBGBBOLXUAX-FQLXRVMXSA-N
• XLogP: 6.29
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 100691164) is 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C.

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

The InChIKey is LFVNBGBBOLXUAX-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29ClFN5O2S/c1-18-16-23(19(2)37(18)25-17-20(31)7-12-26(25)39-3)29-28(24-6-4-5-14-33-24)35-30(40)36(29)15-13-27(38)34-22-10-8-21(32)9-11-22/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,40)/t28-,29-/m1/s1.

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

3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 578.11 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 100691164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).