4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde

C28H24F2N6O — CID 169175449

About 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde

4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde (PubChem CID 169175449) has the molecular formula C28H24F2N6O and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde
• PubChem CID: 169175449
• Molecular Formula: C28H24F2N6O
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde
• SMILES: Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNCCc2ccc(C=O)c(C(F)F)c2)cc1
• InChI: InChI=1S/C28H24F2N6O/c29-25(30)23-15-18(5-8-20(23)17-37)11-14-32-16-19-6-9-21(10-7-19)36-27(22-3-1-12-33-26(22)31)35-24-4-2-13-34-28(24)36/h1-10,12-13,15,17,25,32H,11,14,16H2,(H2,31,33)
• InChIKey: YSCJFPKZEVPHRK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde?

The IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde (CID 169175449) is 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde.

What is the SMILES notation for 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde?

The canonical SMILES for 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde is Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNCCc2ccc(C=O)c(C(F)F)c2)cc1.

What is the InChIKey of 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde?

The InChIKey is YSCJFPKZEVPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O/c29-25(30)23-15-18(5-8-20(23)17-37)11-14-32-16-19-6-9-21(10-7-19)36-27(22-3-1-12-33-26(22)31)35-24-4-2-13-34-28(24)36/h1-10,12-13,15,17,25,32H,11,14,16H2,(H2,31,33).

What are the key properties of 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde?

4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde has a molecular weight of 498.54 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-(difluoromethyl)benzaldehyde is sourced from PubChem (CID 169175449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).