5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine

C46H37ClF2N4O9S2-2 — CID 91195284

About 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine

5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine (PubChem CID 91195284) has the molecular formula C46H37ClF2N4O9S2-2 and a molecular weight of 927.40 g/mol. Its IUPAC name is 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine.

Molecular Properties

• Compound Name: 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine
• PubChem CID: 91195284
• Molecular Formula: C46H37ClF2N4O9S2-2
• Molecular Weight: 927.40 g/mol
• Exact Mass: 926.17
• IUPAC Name: 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine
• SMILES: O=C(COc1cccc2c1CCCC2N(c1ccc(-c2cccc(F)c2)nc1)S(=O)[O-])OC(=O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-]
• InChI: InChI=1S/C46H39ClF2N4O9S2/c47-37-23-29(16-19-38(37)49)40-21-18-32(25-51-40)53(64(58)59)42-13-3-11-36-34(42)9-5-15-44(36)61-27-46(55)62-45(54)26-60-43-14-4-8-33-35(43)10-2-12-41(33)52(63(56)57)31-17-20-39(50-24-31)28-6-1-7-30(48)22-28/h1,4-9,14-25,41-42H,2-3,10-13,26-27H2,(H,56,57)(H,58,59)/p-2
• InChIKey: GZCXKNROCWDVAT-UHFFFAOYSA-L
• XLogP: 8.63
• TPSA: 174.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.40
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine?

The IUPAC name of 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine (CID 91195284) is 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine.

What is the SMILES notation for 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine?

The canonical SMILES for 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine is O=C(COc1cccc2c1CCCC2N(c1ccc(-c2cccc(F)c2)nc1)S(=O)[O-])OC(=O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-].

What is the InChIKey of 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine?

The InChIKey is GZCXKNROCWDVAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H39ClF2N4O9S2/c47-37-23-29(16-19-38(37)49)40-21-18-32(25-51-40)53(64(58)59)42-13-3-11-36-34(42)9-5-15-44(36)61-27-46(55)62-45(54)26-60-43-14-4-8-33-35(43)10-2-12-41(33)52(63(56)57)31-17-20-39(50-24-31)28-6-1-7-30(48)22-28/h1,4-9,14-25,41-42H,2-3,10-13,26-27H2,(H,56,57)(H,58,59)/p-2.

What are the key properties of 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine?

5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine has a molecular weight of 927.40 g/mol, XLogP of 8.63, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-[2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-fluorophenyl)pyridine is sourced from PubChem (CID 91195284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).