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

C25H25ClF3N7O3 — CID 171067495

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

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067495) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyrimidin-6-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-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067495
• Molecular Formula: C25H25ClF3N7O3
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccnc(=O)[nH]2)cc2[nH]ncc12
• InChI: InChI=1S/C25H25ClF3N7O3/c26-18-10-15(2-3-22(18)39-25(27,28)29)13-30-8-5-23(37)32-7-1-6-31-20-11-16(12-21-17(20)14-34-36-21)19-4-9-33-24(38)35-19/h2-4,9-12,14,30-31H,1,5-8,13H2,(H,32,37)(H,34,36)(H,33,35,38)
• InChIKey: XMBDDPDJOXJFJR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 136.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
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-(2-oxo-1H-pyrimidin-6-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-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067495) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyrimidin-6-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-pyrimidin-6-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-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2ccnc(=O)[nH]2)cc2[nH]ncc12.

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

The InChIKey is XMBDDPDJOXJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c26-18-10-15(2-3-22(18)39-25(27,28)29)13-30-8-5-23(37)32-7-1-6-31-20-11-16(12-21-17(20)14-34-36-21)19-4-9-33-24(38)35-19/h2-4,9-12,14,30-31H,1,5-8,13H2,(H,32,37)(H,34,36)(H,33,35,38).

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

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(2-oxo-1H-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 563.97 g/mol, XLogP of 3.96, 12 rotatable bonds, 5 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-(2-oxo-1H-pyrimidin-6-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).