3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide

C25H25ClF3N7O2 — CID 171067818

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide (PubChem CID 171067818) has the molecular formula C25H25ClF3N7O2 and a molecular weight of 547.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide
• PubChem CID: 171067818
• Molecular Formula: C25H25ClF3N7O2
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccncc2)nc2[nH]ncc12
• InChI: InChI=1S/C25H25ClF3N7O2/c26-19-12-16(2-3-22(19)38-25(27,28)29)14-31-11-6-23(37)33-8-1-7-32-21-13-20(17-4-9-30-10-5-17)35-24-18(21)15-34-36-24/h2-5,9-10,12-13,15,31H,1,6-8,11,14H2,(H,33,37)(H2,32,34,35,36)
• InChIKey: JGLPRVKVANQETG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
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 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide (CID 171067818) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccncc2)nc2[nH]ncc12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide?

The InChIKey is JGLPRVKVANQETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O2/c26-19-12-16(2-3-22(19)38-25(27,28)29)14-31-11-6-23(37)33-8-1-7-32-21-13-20(17-4-9-30-10-5-17)35-24-18(21)15-34-36-24/h2-5,9-10,12-13,15,31H,1,6-8,11,14H2,(H,33,37)(H2,32,34,35,36).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide has a molecular weight of 547.97 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]propyl]propanamide is sourced from PubChem (CID 171067818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).