(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

C62H52F8N6O8 — CID 165069669

About (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (PubChem CID 165069669) has the molecular formula C62H52F8N6O8 and a molecular weight of 1161.12 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• PubChem CID: 165069669
• Molecular Formula: C62H52F8N6O8
• Molecular Weight: 1161.12 g/mol
• Exact Mass: 1160.37
• IUPAC Name: (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
• SMILES: COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cccc2)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C33H27F4N3O4.C29H25F4N3O4/c1-31(40-14-3-4-15-40)19-44-30-24(31)18-27(39-29(30)20-7-9-23(34)10-8-20)32(42,33(35,36)37)12-11-25(41)22-16-21-6-5-13-38-28(21)26(17-22)43-2;1-27(34)15-40-26-20(27)14-23(36-25(26)16-5-7-19(30)8-6-16)28(38,29(31,32)33)10-9-21(37)18-12-17-4-3-11-35-24(17)22(13-18)39-2/h3-10,13-18,42H,11-12,19H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3/t31-,32-;27-,28-/m00/s1
• InChIKey: SNZKVAOPRAOQCQ-SCEPXPOXSA-N
• XLogP: 12.24
• TPSA: 194.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.12
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The IUPAC name of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (CID 165069669) is (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

What is the SMILES notation for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)N)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cccc2)C(F)(F)F)cc2cccnc12.

What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

The InChIKey is SNZKVAOPRAOQCQ-SCEPXPOXSA-N. The full InChI is InChI=1S/C33H27F4N3O4.C29H25F4N3O4/c1-31(40-14-3-4-15-40)19-44-30-24(31)18-27(39-29(30)20-7-9-23(34)10-8-20)32(42,33(35,36)37)12-11-25(41)22-16-21-6-5-13-38-28(21)26(17-22)43-2;1-27(34)15-40-26-20(27)14-23(36-25(26)16-5-7-19(30)8-6-16)28(38,29(31,32)33)10-9-21(37)18-12-17-4-3-11-35-24(17)22(13-18)39-2/h3-10,13-18,42H,11-12,19H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3/t31-,32-;27-,28-/m00/s1.

What are the key properties of (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?

(4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one has a molecular weight of 1161.12 g/mol, XLogP of 12.24, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-pyrrol-1-yl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is sourced from PubChem (CID 165069669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).