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

C93H77F12N11O12 — CID 164959769

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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one) (PubChem CID 164959769) has the molecular formula C93H77F12N11O12 and a molecular weight of 1768.68 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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one)
• PubChem CID: 164959769
• Molecular Formula: C93H77F12N11O12
• Molecular Weight: 1768.68 g/mol
• Exact Mass: 1767.56
• 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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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)n2ccnc2)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnc2)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/2C32H26F4N4O4.C29H25F4N3O4/c2*1-30(40-13-12-37-18-40)17-44-29-23(30)16-26(39-28(29)19-5-7-22(33)8-6-19)31(42,32(34,35)36)10-9-24(41)21-14-20-4-3-11-38-27(20)25(15-21)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/h2*3-8,11-16,18,42H,9-10,17H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3/t2*30-,31-;27-,28-/m000/s1
• InChIKey: BRFUKKONDIXBAS-WIPQBWFWSA-N
• XLogP: 17.84
• TPSA: 306.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.68
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one) (CID 164959769) 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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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)n2ccnc2)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2ccnc2)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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one)?

The InChIKey is BRFUKKONDIXBAS-WIPQBWFWSA-N. The full InChI is InChI=1S/2C32H26F4N4O4.C29H25F4N3O4/c2*1-30(40-13-12-37-18-40)17-44-29-23(30)16-26(39-28(29)19-5-7-22(33)8-6-19)31(42,32(34,35)36)10-9-24(41)21-14-20-4-3-11-38-27(20)25(15-21)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/h2*3-8,11-16,18,42H,9-10,17H2,1-2H3;3-8,11-14,38H,9-10,15,34H2,1-2H3/t2*30-,31-;27-,28-/m000/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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one) has a molecular weight of 1768.68 g/mol, XLogP of 17.84, 23 rotatable bonds, 4 hydrogen bond donors, and 23 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;bis((4S)-5,5,5-trifluoro-4-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one) is sourced from PubChem (CID 164959769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).