N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide

C26H29FN6O2S — CID 11569735

About N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide

N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide (PubChem CID 11569735) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
• PubChem CID: 11569735
• Molecular Formula: C26H29FN6O2S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
• SMILES: CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5nccc(F)c45)cs3)c2)CC1
• InChI: InChI=1S/C26H29FN6O2S/c1-32-9-11-33(12-10-32)8-3-13-35-19-5-2-4-18(14-19)15-23(34)31-26-30-22(17-36-26)20-16-29-25-24(20)21(27)6-7-28-25/h2,4-7,14,16-17H,3,8-13,15H2,1H3,(H,28,29)(H,30,31,34)
• InChIKey: HSKFHFMQVYDTMK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?

The IUPAC name of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide (CID 11569735) is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?

The canonical SMILES for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide is CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5nccc(F)c45)cs3)c2)CC1.

What is the InChIKey of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?

The InChIKey is HSKFHFMQVYDTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-32-9-11-33(12-10-32)8-3-13-35-19-5-2-4-18(14-19)15-23(34)31-26-30-22(17-36-26)20-16-29-25-24(20)21(27)6-7-28-25/h2,4-7,14,16-17H,3,8-13,15H2,1H3,(H,28,29)(H,30,31,34).

What are the key properties of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide?

N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide is sourced from PubChem (CID 11569735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).