4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate

C85H82F8N4O19S — CID 160530130

About 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate

4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate (PubChem CID 160530130) has the molecular formula C85H82F8N4O19S and a molecular weight of 1647.65 g/mol. Its IUPAC name is 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate
• PubChem CID: 160530130
• Molecular Formula: C85H82F8N4O19S
• Molecular Weight: 1647.65 g/mol
• Exact Mass: 1646.52
• IUPAC Name: 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(C#CCO)c(OC)c1.COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)ccc1C#CCO.COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1C#CCO.COc1cc(C(=O)O)ccc1C#CCO
• InChI: InChI=1S/C33H34F4N2O6S.C29H26F4N2O5.C12H12O4.C11H10O4/c1-30(2,3)46(43)39-31(4)19-45-29-24(31)18-27(38-28(29)21-10-12-23(34)13-11-21)32(42,33(35,36)37)15-14-25(41)22-9-8-20(7-6-16-40)26(17-22)44-5;1-27(34)16-40-26-21(27)15-24(35-25(26)18-7-9-20(30)10-8-18)28(38,29(31,32)33)12-11-22(37)19-6-5-17(4-3-13-36)23(14-19)39-2;1-15-11-8-10(12(14)16-2)6-5-9(11)4-3-7-13;1-15-10-7-9(11(13)14)5-4-8(10)3-2-6-12/h8-13,17-18,39-40,42H,14-16,19H2,1-5H3;5-10,14-15,36,38H,11-13,16,34H2,1-2H3;5-6,8,13H,7H2,1-2H3;4-5,7,12H,6H2,1H3,(H,13,14)
• InChIKey: QVKVYVSNZLQZOR-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 355.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.65
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate?

The IUPAC name of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate (CID 160530130) is 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate.

What is the SMILES notation for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate?

The canonical SMILES for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate is COC(=O)c1ccc(C#CCO)c(OC)c1.COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)ccc1C#CCO.COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1C#CCO.COc1cc(C(=O)O)ccc1C#CCO.

What is the InChIKey of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate?

The InChIKey is QVKVYVSNZLQZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N2O6S.C29H26F4N2O5.C12H12O4.C11H10O4/c1-30(2,3)46(43)39-31(4)19-45-29-24(31)18-27(38-28(29)21-10-12-23(34)13-11-21)32(42,33(35,36)37)15-14-25(41)22-9-8-20(7-6-16-40)26(17-22)44-5;1-27(34)16-40-26-21(27)15-24(35-25(26)18-7-9-20(30)10-8-18)28(38,29(31,32)33)12-11-22(37)19-6-5-17(4-3-13-36)23(14-19)39-2;1-15-11-8-10(12(14)16-2)6-5-9(11)4-3-7-13;1-15-10-7-9(11(13)14)5-4-8(10)3-2-6-12/h8-13,17-18,39-40,42H,14-16,19H2,1-5H3;5-10,14-15,36,38H,11-13,16,34H2,1-2H3;5-6,8,13H,7H2,1-2H3;4-5,7,12H,6H2,1H3,(H,13,14).

What are the key properties of 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate?

4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate has a molecular weight of 1647.65 g/mol, XLogP of 11.09, 20 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]pentan-1-one;N-[7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxyprop-1-ynyl)-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoic acid;methyl 4-(3-hydroxyprop-1-ynyl)-3-methoxybenzoate is sourced from PubChem (CID 160530130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).