(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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one

C₃₀H₂₉F₄N₃O₅ — CID 159840042

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one

(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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one (PubChem CID 159840042) has the molecular formula C₃₀H₂₉F₄N₃O₅ and a molecular weight of 587.57 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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one.

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one
• PubChem CID: 159840042
• Molecular Formula: C₃₀H₂₉F₄N₃O₅
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.20
• 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-[1-(2-hydroxyethyl)-7-methoxyindol-5-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)cc2ccn(CCO)c12
• InChI: InChI=1S/C30H29F4N3O5/c1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2/h3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3/t28-,29-/m1/s1
• InChIKey: GNLRXZFQIBNRLK-FQLXRVMXSA-N
• XLogP: 4.82
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one (CID 159840042) 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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one.

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-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)cc2ccn(CCO)c12.

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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?

The InChIKey is GNLRXZFQIBNRLK-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29F4N3O5/c1-28(35)16-42-27-21(28)15-24(36-25(27)17-3-5-20(31)6-4-17)29(40,30(32,33)34)9-7-22(39)19-13-18-8-10-37(11-12-38)26(18)23(14-19)41-2/h3-6,8,10,13-15,38,40H,7,9,11-12,16,35H2,1-2H3/t28-,29-/m1/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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one?

(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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one has a molecular weight of 587.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[1-(2-hydroxyethyl)-7-methoxyindol-5-yl]pentan-1-one is sourced from PubChem (CID 159840042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159840042 — identifiers, structure, computed properties (public domain)

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