3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

C29H29FN6OS — CID 100691362

About 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 100691362) has the molecular formula C29H29FN6OS and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 100691362
• Molecular Formula: C29H29FN6OS
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.21
• IUPAC Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(F)cc3)c2C)nc1
• InChI: InChI=1S/C29H29FN6OS/c1-18-7-12-25(32-17-18)36-19(2)16-23(20(36)3)28-27(24-6-4-5-14-31-24)34-29(38)35(28)15-13-26(37)33-22-10-8-21(30)9-11-22/h4-12,14,16-17,27-28H,13,15H2,1-3H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1
• InChIKey: IIGUBJGGIUFVHM-VSGBNLITSA-N
• XLogP: 5.33
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.33
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-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 100691362) is 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is Cc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(F)cc3)c2C)nc1.

What is the InChIKey of 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The InChIKey is IIGUBJGGIUFVHM-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29FN6OS/c1-18-7-12-25(32-17-18)36-19(2)16-23(20(36)3)28-27(24-6-4-5-14-31-24)34-29(38)35(28)15-13-26(37)33-22-10-8-21(30)9-11-22/h4-12,14,16-17,27-28H,13,15H2,1-3H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1.

What are the key properties of 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 528.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 100691362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).