2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

C35H53FN7O4S+ — CID 163544780

About 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (PubChem CID 163544780) has the molecular formula C35H53FN7O4S+ and a molecular weight of 686.92 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.

Molecular Properties

• Compound Name: 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
• PubChem CID: 163544780
• Molecular Formula: C35H53FN7O4S+
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.39
• IUPAC Name: 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
• SMILES: CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCCOC)C3CCC(C)CC3)nc2F)c(C)nn1COCC[S+](C)C(C)C
• InChI: InChI=1S/C35H52FN7O4S/c1-8-28-31(25(5)41-43(28)22-47-20-21-48(7)23(2)3)27-14-15-30(38-33(27)36)39-35(45)32(26-12-10-24(4)11-13-26)40-34(44)29-16-17-37-42(29)18-9-19-46-6/h14-17,23-24,26,32H,8-13,18-22H2,1-7H3,(H-,38,39,40,44,45)/p+1/t24?,26?,32-,48?/m0/s1
• InChIKey: FECQOMFDROBJEJ-YLKUBYANSA-O
• XLogP: 5.38
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The IUPAC name of 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (CID 163544780) is 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.

What is the SMILES notation for 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The canonical SMILES for 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCCOC)C3CCC(C)CC3)nc2F)c(C)nn1COCC[S+](C)C(C)C.

What is the InChIKey of 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The InChIKey is FECQOMFDROBJEJ-YLKUBYANSA-O. The full InChI is InChI=1S/C35H52FN7O4S/c1-8-28-31(25(5)41-43(28)22-47-20-21-48(7)23(2)3)27-14-15-30(38-33(27)36)39-35(45)32(26-12-10-24(4)11-13-26)40-34(44)29-16-17-37-42(29)18-9-19-46-6/h14-17,23-24,26,32H,8-13,18-22H2,1-7H3,(H-,38,39,40,44,45)/p+1/t24?,26?,32-,48?/m0/s1.

What are the key properties of 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium has a molecular weight of 686.92 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-ethyl-4-[2-fluoro-6-[[(2S)-2-[[2-(3-methoxypropyl)pyrazole-3-carbonyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-pyridinyl]-3-methylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is sourced from PubChem (CID 163544780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).