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

C30H30FN5O2S — CID 100562032

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

N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100562032) has the molecular formula C30H30FN5O2S and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100562032
• Molecular Formula: C30H30FN5O2S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(F)c3)c2C)cc1OC
• InChI: InChI=1S/C30H30FN5O2S/c1-5-27(37)33-24-13-12-22(17-26(24)38-4)36-29(28(34-30(36)39)25-11-6-7-14-32-25)23-15-18(2)35(19(23)3)21-10-8-9-20(31)16-21/h6-17,28-29H,5H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1
• InChIKey: XJGWIAVAJUZACX-WDYNHAJCSA-N
• XLogP: 6.16
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.16
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 N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100562032) is N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(F)c3)c2C)cc1OC.

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

The InChIKey is XJGWIAVAJUZACX-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H30FN5O2S/c1-5-27(37)33-24-13-12-22(17-26(24)38-4)36-29(28(34-30(36)39)25-11-6-7-14-32-25)23-15-18(2)35(19(23)3)21-10-8-9-20(31)16-21/h6-17,28-29H,5H2,1-4H3,(H,33,37)(H,34,39)/t28-,29+/m1/s1.

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

N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 543.67 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).