3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C25H27ClF3N7O2 — CID 171067510

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067510) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067510
• Molecular Formula: C25H27ClF3N7O2
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.19
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: Cc1[nH]ncc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
• InChI: InChI=1S/C25H27ClF3N7O2/c1-15-18(13-33-35-15)17-10-21(19-14-34-36-22(19)11-17)31-6-2-7-32-24(37)5-8-30-12-16-3-4-23(20(26)9-16)38-25(27,28)29/h3-4,9-11,13-14,30-31H,2,5-8,12H2,1H3,(H,32,37)(H,33,35)(H,34,36)
• InChIKey: FGNFXLGOERCFTM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 119.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.91
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-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067510) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is Cc1[nH]ncc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The InChIKey is FGNFXLGOERCFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c1-15-18(13-33-35-15)17-10-21(19-14-34-36-22(19)11-17)31-6-2-7-32-24(37)5-8-30-12-16-3-4-23(20(26)9-16)38-25(27,28)29/h3-4,9-11,13-14,30-31H,2,5-8,12H2,1H3,(H,32,37)(H,33,35)(H,34,36).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 549.99 g/mol, XLogP of 4.91, 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-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).