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

C31H30F3N5OS — CID 100555522

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

N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100555522) has the molecular formula C31H30F3N5OS and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100555522
• Molecular Formula: C31H30F3N5OS
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1C
• InChI: InChI=1S/C31H30F3N5OS/c1-5-27(40)36-24-14-13-21(16-18(24)2)39-29(28(37-30(39)41)25-11-8-9-15-35-25)22-17-19(3)38(20(22)4)26-12-7-6-10-23(26)31(32,33)34/h6-17,28-29H,5H2,1-4H3,(H,36,40)(H,37,41)/t28-,29-/m0/s1
• InChIKey: YKKGKKYYACIUAO-VMPREFPWSA-N
• XLogP: 7.34
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100555522) is N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1C.

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

The InChIKey is YKKGKKYYACIUAO-VMPREFPWSA-N. The full InChI is InChI=1S/C31H30F3N5OS/c1-5-27(40)36-24-14-13-21(16-18(24)2)39-29(28(37-30(39)41)25-11-8-9-15-35-25)22-17-19(3)38(20(22)4)26-12-7-6-10-23(26)31(32,33)34/h6-17,28-29H,5H2,1-4H3,(H,36,40)(H,37,41)/t28-,29-/m0/s1.

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

N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 577.68 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100555522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).