1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C28H25FN8O — CID 137292890

About 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137292890) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• PubChem CID: 137292890
• Molecular Formula: C28H25FN8O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C28H25FN8O/c1-15(2)7-25(38)33-19-8-17(10-30-11-19)22-9-20-23(14-32-22)36-37-27(20)28-34-24-13-31-12-21(26(24)35-28)16-3-5-18(29)6-4-16/h3-6,8-15,25,33,38H,7H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: MLYJNYVHWWZSGY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	5.54
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-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137292890) is 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

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

The canonical SMILES for 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is MLYJNYVHWWZSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-15(2)7-25(38)33-19-8-17(10-30-11-19)22-9-20-23(14-32-22)36-37-27(20)28-34-24-13-31-12-21(26(24)35-28)16-3-5-18(29)6-4-16/h3-6,8-15,25,33,38H,7H2,1-2H3,(H,34,35)(H,36,37).

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

1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 508.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137292890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).