1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C34H37FN4O3S — CID 58474433

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474433) has the molecular formula C34H37FN4O3S and a molecular weight of 600.76 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474433
• Molecular Formula: C34H37FN4O3S
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.26
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CC(=O)CN(C)C1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C34H37FN4O3S/c1-22(40)20-38(2)26-10-13-39(14-11-26)21-25-5-7-29(37-19-25)33-18-30-34(43-33)32(9-12-36-30)42-31-8-6-24(17-28(31)35)16-27(41)15-23-3-4-23/h5-9,12,17-19,23,26H,3-4,10-11,13-16,20-21H2,1-2H3
• InChIKey: MEESBRAASMWSCJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 75.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474433) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CC(=O)CN(C)C1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is MEESBRAASMWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3S/c1-22(40)20-38(2)26-10-13-39(14-11-26)21-25-5-7-29(37-19-25)33-18-30-34(43-33)32(9-12-36-30)42-31-8-6-24(17-28(31)35)16-27(41)15-23-3-4-23/h5-9,12,17-19,23,26H,3-4,10-11,13-16,20-21H2,1-2H3.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 600.76 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).