3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid

C32H31FN4O5S — CID 58474505

About 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid

3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid (PubChem CID 58474505) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid
• PubChem CID: 58474505
• Molecular Formula: C32H31FN4O5S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C32H31FN4O5S/c33-24-17-21(16-23(38)15-20-1-2-20)3-6-27(24)42-28-7-9-34-26-18-29(43-31(26)28)25-5-4-22(19-35-25)32(41)37-13-11-36(12-14-37)10-8-30(39)40/h3-7,9,17-20H,1-2,8,10-16H2,(H,39,40)
• InChIKey: USRHUJMEJKHEDN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid (CID 58474505) is 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid?

The InChIKey is USRHUJMEJKHEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5S/c33-24-17-21(16-23(38)15-20-1-2-20)3-6-27(24)42-28-7-9-34-26-18-29(43-31(26)28)25-5-4-22(19-35-25)32(41)37-13-11-36(12-14-37)10-8-30(39)40/h3-7,9,17-20H,1-2,8,10-16H2,(H,39,40).

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

3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 602.69 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 58474505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).