2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide

C29H26F3N5O2S — CID 100582405

About 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide (PubChem CID 100582405) has the molecular formula C29H26F3N5O2S and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100582405
• Molecular Formula: C29H26F3N5O2S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C29H26F3N5O2S/c1-18-15-21(11-12-22(18)34-25(38)17-39-2)37-27(26(35-28(37)40)23-9-3-4-13-33-23)24-10-6-14-36(24)20-8-5-7-19(16-20)29(30,31)32/h3-16,26-27H,17H2,1-2H3,(H,34,38)(H,35,40)/t26-,27+/m0/s1
• InChIKey: OSBNTZBPERTQOM-RRPNLBNLSA-N
• XLogP: 5.96
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide (CID 100582405) is 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C.

What is the InChIKey of 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide?

The InChIKey is OSBNTZBPERTQOM-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H26F3N5O2S/c1-18-15-21(11-12-22(18)34-25(38)17-39-2)37-27(26(35-28(37)40)23-9-3-4-13-33-23)24-10-6-14-36(24)20-8-5-7-19(16-20)29(30,31)32/h3-16,26-27H,17H2,1-2H3,(H,34,38)(H,35,40)/t26-,27+/m0/s1.

What are the key properties of 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide has a molecular weight of 565.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).