(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

C64H72F8N4O13S — CID 159966610

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 159966610) has the molecular formula C64H72F8N4O13S and a molecular weight of 1289.35 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 159966610
• Molecular Formula: C64H72F8N4O13S
• Molecular Weight: 1289.35 g/mol
• Exact Mass: 1288.47
• IUPAC Name: (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc(OC)c1CCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO
• InChI: InChI=1S/C34H40F4N2O7S.C30H32F4N2O6/c1-31(2,3)48(44)40-32(4)19-47-30-24(32)18-28(39-29(30)20-9-11-22(35)12-10-20)33(43,34(36,37)38)14-13-25(42)21-16-26(45-5)23(8-7-15-41)27(17-21)46-6;1-28(35)16-42-27-21(28)15-25(36-26(27)17-6-8-19(31)9-7-17)29(39,30(32,33)34)11-10-22(38)18-13-23(40-2)20(5-4-12-37)24(14-18)41-3/h9-12,16-18,40-41,43H,7-8,13-15,19H2,1-6H3;6-9,13-15,37,39H,4-5,10-12,16,35H2,1-3H3/t32-,33-,48?;28-,29-/m11/s1
• InChIKey: OEAAWAODTYWPME-VAKNSQDCSA-N
• XLogP: 10.71
• TPSA: 251.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.35
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (CID 159966610) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc(OC)c1CCCO.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO.

What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is OEAAWAODTYWPME-VAKNSQDCSA-N. The full InChI is InChI=1S/C34H40F4N2O7S.C30H32F4N2O6/c1-31(2,3)48(44)40-32(4)19-47-30-24(32)18-28(39-29(30)20-9-11-22(35)12-10-20)33(43,34(36,37)38)14-13-25(42)21-16-26(45-5)23(8-7-15-41)27(17-21)46-6;1-28(35)16-42-27-21(28)15-25(36-26(27)17-6-8-19(31)9-7-17)29(39,30(32,33)34)11-10-22(38)18-13-23(40-2)20(5-4-12-37)24(14-18)41-3/h9-12,16-18,40-41,43H,7-8,13-15,19H2,1-6H3;6-9,13-15,37,39H,4-5,10-12,16,35H2,1-3H3/t32-,33-,48?;28-,29-/m11/s1.

What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 1289.35 g/mol, XLogP of 10.71, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]pentan-1-one;N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159966610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).