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

C31H30F3N5O2S — CID 100714160

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

3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100714160) has the molecular formula C31H30F3N5O2S and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100714160
• Molecular Formula: C31H30F3N5O2S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C31H30F3N5O2S/c1-19-17-23(20(2)39(19)22-10-8-9-21(18-22)31(32,33)34)29-28(25-12-6-7-15-35-25)37-30(42)38(29)16-14-27(40)36-24-11-4-5-13-26(24)41-3/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,36,40)(H,37,42)/t28-,29-/m1/s1
• InChIKey: NBUIGFDBAPLNAJ-FQLXRVMXSA-N
• XLogP: 6.52
• 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	593.68
LogP ≤ 5	6.52
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 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100714160) is 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.

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

The InChIKey is NBUIGFDBAPLNAJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H30F3N5O2S/c1-19-17-23(20(2)39(19)22-10-8-9-21(18-22)31(32,33)34)29-28(25-12-6-7-15-35-25)37-30(42)38(29)16-14-27(40)36-24-11-4-5-13-26(24)41-3/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,36,40)(H,37,42)/t28-,29-/m1/s1.

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

3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 593.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100714160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).