N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

C41H45F4N3O9S — CID 134323104

About N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 134323104) has the molecular formula C41H45F4N3O9S and a molecular weight of 831.88 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
• PubChem CID: 134323104
• Molecular Formula: C41H45F4N3O9S
• Molecular Weight: 831.88 g/mol
• Exact Mass: 831.28
• IUPAC Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
• SMILES: COc1ccc(COCCOc2ccc(C(=O)NCC(O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(CCC=O)NS(=O)C(C)(C)C)C(F)(F)F)cc2OC)cc1
• InChI: InChI=1S/C41H45F4N3O9S/c1-38(2,3)58(52)48-39(17-6-18-49)25-57-36-31(39)22-34(47-35(36)27-9-12-29(42)13-10-27)40(51,41(43,44)45)24-46-37(50)28-11-16-32(33(21-28)54-5)56-20-19-55-23-26-7-14-30(53-4)15-8-26/h7-16,18,21-22,48,51H,6,17,19-20,23-25H2,1-5H3,(H,46,50)
• InChIKey: BFJVKDQOXMKFCV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 154.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.88
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 134323104) is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(O)(c3cc4c(c(-c5ccc(F)cc5)n3)OCC4(CCC=O)NS(=O)C(C)(C)C)C(F)(F)F)cc2OC)cc1.

What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The InChIKey is BFJVKDQOXMKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F4N3O9S/c1-38(2,3)58(52)48-39(17-6-18-49)25-57-36-31(39)22-34(47-35(36)27-9-12-29(42)13-10-27)40(51,41(43,44)45)24-46-37(50)28-11-16-32(33(21-28)54-5)56-20-19-55-23-26-7-14-30(53-4)15-8-26/h7-16,18,21-22,48,51H,6,17,19-20,23-25H2,1-5H3,(H,46,50).

What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 831.88 g/mol, XLogP of 6.30, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-(3-oxopropyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 134323104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).