(3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one

C₈₉H₈₅F₃N₁₀O₁₁S₃ — CID 158110740

About (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one

(3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one (PubChem CID 158110740) has the molecular formula C₈₉H₈₅F₃N₁₀O₁₁S₃ and a molecular weight of 1623.91 g/mol. Its IUPAC name is (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
• PubChem CID: 158110740
• Molecular Formula: C₈₉H₈₅F₃N₁₀O₁₁S₃
• Molecular Weight: 1623.91 g/mol
• Exact Mass: 1622.55
• IUPAC Name: (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
• SMILES: C[C@@H](CCN)C(=O)O.C[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O.N[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C30H28FN3O3S.C29H27FN4O3S.C25H19FN2O3S.C5H11NO2/c1-18-9-11-34(30(18)36)17-21-4-6-24(33-16-21)28-15-25-29(38-28)27(8-10-32-25)37-26-7-5-20(14-23(26)31)13-22(35)12-19-2-3-19;30-21-13-18(12-20(35)11-17-1-2-17)4-6-25(21)37-26-7-9-32-24-14-27(38-28(24)26)23-5-3-19(15-33-23)16-34-10-8-22(31)29(34)36;26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-4(2-3-6)5(7)8/h4-8,10,14-16,18-19H,2-3,9,11-13,17H2,1H3;3-7,9,13-15,17,22H,1-2,8,10-12,16,31H2;3-8,11-15H,1-2,9-10H2;4H,2-3,6H2,1H3,(H,7,8)/t18-;22-;;4-/m00.0/s1
• InChIKey: FQKAXHPTTASUTL-FLEFPGHDSA-N
• XLogP: 17.90
• TPSA: 303.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.91
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The IUPAC name of (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one (CID 158110740) is (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The canonical SMILES for (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one is C[C@@H](CCN)C(=O)O.C[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O.N[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1=O.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

The InChIKey is FQKAXHPTTASUTL-FLEFPGHDSA-N. The full InChI is InChI=1S/C30H28FN3O3S.C29H27FN4O3S.C25H19FN2O3S.C5H11NO2/c1-18-9-11-34(30(18)36)17-21-4-6-24(33-16-21)28-15-25-29(38-28)27(8-10-32-25)37-26-7-5-20(14-23(26)31)13-22(35)12-19-2-3-19;30-21-13-18(12-20(35)11-17-1-2-17)4-6-25(21)37-26-7-9-32-24-14-27(38-28(24)26)23-5-3-19(15-33-23)16-34-10-8-22(31)29(34)36;26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-4(2-3-6)5(7)8/h4-8,10,14-16,18-19H,2-3,9,11-13,17H2,1H3;3-7,9,13-15,17,22H,1-2,8,10-12,16,31H2;3-8,11-15H,1-2,9-10H2;4H,2-3,6H2,1H3,(H,7,8)/t18-;22-;;4-/m00.0/s1.

What are the key properties of (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one?

(3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 1623.91 g/mol, XLogP of 17.90, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;(2S)-4-amino-2-methylbutanoic acid;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 158110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158110740 — identifiers, structure, computed properties (public domain)

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