N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C32H30F4N4O6S — CID 122503363

About N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 122503363) has the molecular formula C32H30F4N4O6S and a molecular weight of 674.67 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 122503363
• Molecular Formula: C32H30F4N4O6S
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.18
• IUPAC Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C=O)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C32H30F4N4O6S/c1-29(2,3)47(44)40-30(16-41)17-46-27-22(30)14-24(39-26(27)18-7-9-21(33)10-8-18)31(43,32(34,35)36)15-38-28(42)20-12-19-6-5-11-37-25(19)23(13-20)45-4/h5-14,16,40,43H,15,17H2,1-4H3,(H,38,42)
• InChIKey: SNZCZPBQJAUYFP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 122503363) is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C=O)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12.

What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is SNZCZPBQJAUYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O6S/c1-29(2,3)47(44)40-30(16-41)17-46-27-22(30)14-24(39-26(27)18-7-9-21(33)10-8-18)31(43,32(34,35)36)15-38-28(42)20-12-19-6-5-11-37-25(19)23(13-20)45-4/h5-14,16,40,43H,15,17H2,1-4H3,(H,38,42).

What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 674.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).