1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

C25H21FN8OS — CID 137282952

About 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137282952) has the molecular formula C25H21FN8OS and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 137282952
• Molecular Formula: C25H21FN8OS
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.15
• IUPAC Name: 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
• SMILES: CCC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(C)s6)c5[nH]4)c3c2F)c1
• InChI: InChI=1S/C25H21FN8OS/c1-3-18(35)30-14-8-13(9-27-10-14)21-20(26)19-16(11-29-21)33-34-23(19)25-31-22-15(6-7-28-24(22)32-25)17-5-4-12(2)36-17/h4-11,18,30,35H,3H2,1-2H3,(H,33,34)(H,28,31,32)
• InChIKey: ZEJSDIYSMVMZIR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137282952) is 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is CCC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(C)s6)c5[nH]4)c3c2F)c1.

What is the InChIKey of 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

The InChIKey is ZEJSDIYSMVMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8OS/c1-3-18(35)30-14-8-13(9-27-10-14)21-20(26)19-16(11-29-21)33-34-23(19)25-31-22-15(6-7-28-24(22)32-25)17-5-4-12(2)36-17/h4-11,18,30,35H,3H2,1-2H3,(H,33,34)(H,28,31,32).

What are the key properties of 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?

1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 500.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137282952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).