(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

C32H26F4N4O4 — CID 164959771

About (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)-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 164959771) has the molecular formula C32H26F4N4O4 and a molecular weight of 606.58 g/mol. Its IUPAC name is (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)-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: 164959771
• Molecular Formula: C32H26F4N4O4
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: (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)n2ccnc2)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C32H26F4N4O4/c1-30(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/h3-8,11-16,18,42H,9-10,17H2,1-2H3/t30-,31-/m0/s1
• InChIKey: SIFVRJJLFAGNGQ-CONSDPRKSA-N
• XLogP: 6.21
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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)-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 164959771) is (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)-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)-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)n2ccnc2)C(F)(F)F)cc2cccnc12.

What is the InChIKey of (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 SIFVRJJLFAGNGQ-CONSDPRKSA-N. The full InChI is InChI=1S/C32H26F4N4O4/c1-30(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/h3-8,11-16,18,42H,9-10,17H2,1-2H3/t30-,31-/m0/s1.

What are the key properties of (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)-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 606.58 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 164959771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).