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

C34H38BrFN4O3S — CID 123590857

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

1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 123590857) has the molecular formula C34H38BrFN4O3S and a molecular weight of 681.67 g/mol. Its IUPAC name is 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 123590857
• Molecular Formula: C34H38BrFN4O3S
• Molecular Weight: 681.67 g/mol
• Exact Mass: 680.18
• IUPAC Name: 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: CC(=O)CBr.CNC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C31H33FN4O2S.C3H5BrO/c1-33-23-9-12-36(13-10-23)19-22-4-6-26(35-18-22)30-17-27-31(39-30)29(8-11-34-27)38-28-7-5-21(16-25(28)32)15-24(37)14-20-2-3-20;1-3(5)2-4/h4-8,11,16-18,20,23,33H,2-3,9-10,12-15,19H2,1H3;2H2,1H3
• InChIKey: BSAUBQABJRTVMQ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 123590857) is 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

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

The canonical SMILES for 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CC(=O)CBr.CNC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is BSAUBQABJRTVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2S.C3H5BrO/c1-33-23-9-12-36(13-10-23)19-22-4-6-26(35-18-22)30-17-27-31(39-30)29(8-11-34-27)38-28-7-5-21(16-25(28)32)15-24(37)14-20-2-3-20;1-3(5)2-4/h4-8,11,16-18,20,23,33H,2-3,9-10,12-15,19H2,1H3;2H2,1H3.

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

1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 681.67 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 123590857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).