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

C28H26FN5OS — CID 100557419

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

N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100557419) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100557419
• Molecular Formula: C28H26FN5OS
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1C
• InChI: InChI=1S/C28H26FN5OS/c1-3-25(35)31-22-13-12-21(16-18(22)2)34-27(26(32-28(34)36)23-10-4-5-14-30-23)24-11-7-15-33(24)20-9-6-8-19(29)17-20/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1
• InChIKey: GQLSMVRKJOVSAA-SVBPBHIXSA-N
• XLogP: 5.85
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.85
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 N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100557419) is N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)cc1C.

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

The InChIKey is GQLSMVRKJOVSAA-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26FN5OS/c1-3-25(35)31-22-13-12-21(16-18(22)2)34-27(26(32-28(34)36)23-10-4-5-14-30-23)24-11-7-15-33(24)20-9-6-8-19(29)17-20/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1.

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

N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 499.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).