3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C26H26ClF3N6O3 — CID 171067680

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067680) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067680
• Molecular Formula: C26H26ClF3N6O3
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cc[nH]c(=O)c2)cc2[nH]ncc12
• InChI: InChI=1S/C26H26ClF3N6O3/c27-20-10-16(2-3-23(20)39-26(28,29)30)14-31-8-5-24(37)33-7-1-6-32-21-11-18(12-22-19(21)15-35-36-22)17-4-9-34-25(38)13-17/h2-4,9-13,15,31-32H,1,5-8,14H2,(H,33,37)(H,34,38)(H,35,36)
• InChIKey: KALWODAOLJQYOO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 123.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067680) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cc[nH]c(=O)c2)cc2[nH]ncc12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The InChIKey is KALWODAOLJQYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c27-20-10-16(2-3-23(20)39-26(28,29)30)14-31-8-5-24(37)33-7-1-6-32-21-11-18(12-22-19(21)15-35-36-22)17-4-9-34-25(38)13-17/h2-4,9-13,15,31-32H,1,5-8,14H2,(H,33,37)(H,34,38)(H,35,36).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 562.98 g/mol, XLogP of 4.57, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyridin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).