5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid

C34H37FN4O4S — CID 58474411

About 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid

5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid (PubChem CID 58474411) has the molecular formula C34H37FN4O4S and a molecular weight of 616.76 g/mol. Its IUPAC name is 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
• PubChem CID: 58474411
• Molecular Formula: C34H37FN4O4S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.25
• IUPAC Name: 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
• SMILES: O=C(O)CCCCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C34H37FN4O4S/c35-27-19-24(18-26(40)17-23-4-5-23)7-9-30(27)43-31-10-11-36-29-20-32(44-34(29)31)28-8-6-25(21-37-28)22-39-15-13-38(14-16-39)12-2-1-3-33(41)42/h6-11,19-21,23H,1-5,12-18,22H2,(H,41,42)
• InChIKey: XGXYNAUZVVYZHC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid (CID 58474411) is 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid?

The InChIKey is XGXYNAUZVVYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4S/c35-27-19-24(18-26(40)17-23-4-5-23)7-9-30(27)43-31-10-11-36-29-20-32(44-34(29)31)28-8-6-25(21-37-28)22-39-15-13-38(14-16-39)12-2-1-3-33(41)42/h6-11,19-21,23H,1-5,12-18,22H2,(H,41,42).

What are the key properties of 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid?

5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid has a molecular weight of 616.76 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 58474411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).