(3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate

C35H36Cl2FN5O7 — CID 118117423

About (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate

(3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate (PubChem CID 118117423) has the molecular formula C35H36Cl2FN5O7 and a molecular weight of 728.61 g/mol. Its IUPAC name is (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate.

Molecular Properties

• Compound Name: (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate
• PubChem CID: 118117423
• Molecular Formula: C35H36Cl2FN5O7
• Molecular Weight: 728.61 g/mol
• Exact Mass: 727.20
• IUPAC Name: (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)C(C(=O)[O-])n2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cn2)cc1OC
• InChI: InChI=1S/C35H36Cl2FN5O7/c1-48-30-8-7-23(13-31(30)49-2)24(14-25-26(36)18-41(47)19-27(25)37)33(34(44)45)43-17-21(15-39-43)16-42(29-6-4-3-5-28(29)38)35(46)50-32-20-40-11-9-22(32)10-12-40/h3-8,13,15,17-19,22,24,32-33H,9-12,14,16,20H2,1-2H3,(H-,44,45,47)/t24-,32-,33?/m0/s1
• InChIKey: AFTYTFFBALJPTP-HZLXZLNUSA-N
• XLogP: 4.43
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

The IUPAC name of (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate (CID 118117423) is (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate.

What is the SMILES notation for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

The canonical SMILES for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)C(C(=O)[O-])n2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cn2)cc1OC.

What is the InChIKey of (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

The InChIKey is AFTYTFFBALJPTP-HZLXZLNUSA-N. The full InChI is InChI=1S/C35H36Cl2FN5O7/c1-48-30-8-7-23(13-31(30)49-2)24(14-25-26(36)18-41(47)19-27(25)37)33(34(44)45)43-17-21(15-39-43)16-42(29-6-4-3-5-28(29)38)35(46)50-32-20-40-11-9-22(32)10-12-40/h3-8,13,15,17-19,22,24,32-33H,9-12,14,16,20H2,1-2H3,(H-,44,45,47)/t24-,32-,33?/m0/s1.

What are the key properties of (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate?

(3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate has a molecular weight of 728.61 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]pyrazol-1-yl]-4-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-3-(3,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 118117423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).