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

C34H35FN4O5S — CID 58474823

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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid (PubChem CID 58474823) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid
• PubChem CID: 58474823
• Molecular Formula: C34H35FN4O5S
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.23
• 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]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(CN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1)C(=O)O
• InChI: InChI=1S/C34H35FN4O5S/c1-34(2,33(42)43)20-38-11-13-39(14-12-38)32(41)23-6-7-26(37-19-23)30-18-27-31(45-30)29(9-10-36-27)44-28-8-5-22(17-25(28)35)16-24(40)15-21-3-4-21/h5-10,17-19,21H,3-4,11-16,20H2,1-2H3,(H,42,43)
• InChIKey: LGJGWARGUYKAGF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	6.07
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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid (CID 58474823) 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1)C(=O)O.

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]-2,2-dimethylpropanoic acid?

The InChIKey is LGJGWARGUYKAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c1-34(2,33(42)43)20-38-11-13-39(14-12-38)32(41)23-6-7-26(37-19-23)30-18-27-31(45-30)29(9-10-36-27)44-28-8-5-22(17-25(28)35)16-24(40)15-21-3-4-21/h5-10,17-19,21H,3-4,11-16,20H2,1-2H3,(H,42,43).

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]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid has a molecular weight of 630.74 g/mol, XLogP of 6.07, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58474823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).