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

C33H35FN4O3S — CID 58474330

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

4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one (PubChem CID 58474330) has the molecular formula C33H35FN4O3S and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one
• PubChem CID: 58474330
• Molecular Formula: C33H35FN4O3S
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one
• SMILES: CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H35FN4O3S/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3
• InChIKey: GFPPMLHQNKEXSO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 75.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one (CID 58474330) is 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one.

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

The canonical SMILES for 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one is CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is GFPPMLHQNKEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3S/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3.

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

4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one has a molecular weight of 586.73 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 58474330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).