1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

C28H25FN8O — CID 137313879

About 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137313879) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• PubChem CID: 137313879
• Molecular Formula: C28H25FN8O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
• SMILES: CCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H25FN8O/c1-2-3-8-23(38)33-18-11-16(13-30-15-18)17-12-20-25(36-37-27(20)32-14-17)28-34-22-9-10-31-24(26(22)35-28)19-6-4-5-7-21(19)29/h4-7,9-15,23,33,38H,2-3,8H2,1H3,(H,34,35)(H,32,36,37)
• InChIKey: DIBDJKAGCIHKKS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137313879) is 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1.

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

The InChIKey is DIBDJKAGCIHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-2-3-8-23(38)33-18-11-16(13-30-15-18)17-12-20-25(36-37-27(20)32-14-17)28-34-22-9-10-31-24(26(22)35-28)19-6-4-5-7-21(19)29/h4-7,9-15,23,33,38H,2-3,8H2,1H3,(H,34,35)(H,32,36,37).

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

1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 508.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137313879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).