N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

C31H34N6O2S — CID 100541628

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

N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100541628) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100541628
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-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(-c3ccccn3)c2C)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C31H34N6O2S/c1-19-17-22(20(2)36(19)26-12-8-10-16-33-26)28-27(24-11-7-9-15-32-24)35-30(40)37(28)21-13-14-23(25(18-21)39-6)34-29(38)31(3,4)5/h7-18,27-28H,1-6H3,(H,34,38)(H,35,40)/t27-,28-/m1/s1
• InChIKey: HKFZNEBLKRFNBR-VSGBNLITSA-N
• XLogP: 6.05
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100541628) is N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-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(-c3ccccn3)c2C)ccc1NC(=O)C(C)(C)C.

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

The InChIKey is HKFZNEBLKRFNBR-VSGBNLITSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-19-17-22(20(2)36(19)26-12-8-10-16-33-26)28-27(24-11-7-9-15-32-24)35-30(40)37(28)21-13-14-23(25(18-21)39-6)34-29(38)31(3,4)5/h7-18,27-28H,1-6H3,(H,34,38)(H,35,40)/t27-,28-/m1/s1.

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

N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 554.72 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).