N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C32H25ClFN5O2S — CID 100535546

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

N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100535546) has the molecular formula C32H25ClFN5O2S and a molecular weight of 598.10 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100535546
• Molecular Formula: C32H25ClFN5O2S
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.14
• IUPAC Name: N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C32H25ClFN5O2S/c33-25-19-23(15-16-26(25)34)38-18-6-10-28(38)31-30(27-9-4-5-17-35-27)37-32(42)39(31)22-13-11-21(12-14-22)36-29(40)20-41-24-7-2-1-3-8-24/h1-19,30-31H,20H2,(H,36,40)(H,37,42)/t30-,31-/m0/s1
• InChIKey: QCHOXVXKKFHCIM-CONSDPRKSA-N
• XLogP: 6.86
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100535546) is N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)cc1.

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

The InChIKey is QCHOXVXKKFHCIM-CONSDPRKSA-N. The full InChI is InChI=1S/C32H25ClFN5O2S/c33-25-19-23(15-16-26(25)34)38-18-6-10-28(38)31-30(27-9-4-5-17-35-27)37-32(42)39(31)22-13-11-21(12-14-22)36-29(40)20-41-24-7-2-1-3-8-24/h1-19,30-31H,20H2,(H,36,40)(H,37,42)/t30-,31-/m0/s1.

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

N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 598.10 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100535546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).