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

C33H34F3N5O2S — CID 100542906

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

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100542906) has the molecular formula C33H34F3N5O2S and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100542906
• Molecular Formula: C33H34F3N5O2S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C33H34F3N5O2S/c1-19-17-22(20(2)40(19)26-13-8-7-11-23(26)33(34,35)36)29-28(25-12-9-10-16-37-25)39-31(44)41(29)21-14-15-24(27(18-21)43-6)38-30(42)32(3,4)5/h7-18,28-29H,1-6H3,(H,38,42)(H,39,44)/t28-,29+/m0/s1
• InChIKey: HDDSHDKDSKQMFK-URLMMPGGSA-N
• XLogP: 7.68
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	7.68
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-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100542906) is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)ccc1NC(=O)C(C)(C)C.

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

The InChIKey is HDDSHDKDSKQMFK-URLMMPGGSA-N. The full InChI is InChI=1S/C33H34F3N5O2S/c1-19-17-22(20(2)40(19)26-13-8-7-11-23(26)33(34,35)36)29-28(25-12-9-10-16-37-25)39-31(44)41(29)21-14-15-24(27(18-21)43-6)38-30(42)32(3,4)5/h7-18,28-29H,1-6H3,(H,38,42)(H,39,44)/t28-,29+/m0/s1.

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

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 621.73 g/mol, XLogP of 7.68, 6 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-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100542906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).