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

C28H25ClFN5OS — CID 100721093

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

3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 100721093) has the molecular formula C28H25ClFN5OS and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 100721093
• Molecular Formula: C28H25ClFN5OS
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.15
• IUPAC Name: 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H25ClFN5OS/c1-18-7-2-3-8-22(18)32-25(36)13-16-35-27(26(33-28(35)37)23-9-4-5-14-31-23)24-10-6-15-34(24)19-11-12-21(30)20(29)17-19/h2-12,14-15,17,26-27H,13,16H2,1H3,(H,32,36)(H,33,37)/t26-,27+/m1/s1
• InChIKey: VHOJDWZLWNTIOG-SXOMAYOGSA-N
• XLogP: 5.97
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 100721093) is 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1.

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

The InChIKey is VHOJDWZLWNTIOG-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H25ClFN5OS/c1-18-7-2-3-8-22(18)32-25(36)13-16-35-27(26(33-28(35)37)23-9-4-5-14-31-23)24-10-6-15-34(24)19-11-12-21(30)20(29)17-19/h2-12,14-15,17,26-27H,13,16H2,1H3,(H,32,36)(H,33,37)/t26-,27+/m1/s1.

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

3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 534.06 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 100721093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).