5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide

C25H24ClF3N6O4 — CID 171066182

IUPAC5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide
SMILESNC(=O)c1ccc2c3cn[nH]c3c(=O)n(CCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c2c1
InChIInChI=1S/C25H24ClF3N6O4/c26-18-10-14(2-5-20(18)39-25(27,28)29)12-31-8-6-21(36)32-7-1-9-35-19-11-15(23(30)37)3-4-16(19)17-13-33-34-22(17)24(35)38/h2-5,10-11,13,31H,1,6-9,12H2,(H2,30,37)(H,32,36)(H,33,34)
InChIKeyXDWCILHAFYVEMF-UHFFFAOYSA-N
MW564.95 g/mol
LogP3.21
Rot. Bonds11

About 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide

5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide (PubChem CID 171066182) has the molecular formula C25H24ClF3N6O4 and a molecular weight of 564.95 g/mol. Its IUPAC name is 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide.

Molecular Properties

Compound Name5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide
PubChem CID171066182
Molecular FormulaC25H24ClF3N6O4
Molecular Weight564.95 g/mol
Exact Mass564.15
IUPAC Name5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide
SMILESNC(=O)c1ccc2c3cn[nH]c3c(=O)n(CCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c2c1
InChIInChI=1S/C25H24ClF3N6O4/c26-18-10-14(2-5-20(18)39-25(27,28)29)12-31-8-6-21(36)32-7-1-9-35-19-11-15(23(30)37)3-4-16(19)17-13-33-34-22(17)24(35)38/h2-5,10-11,13,31H,1,6-9,12H2,(H2,30,37)(H,32,36)(H,33,34)
InChIKeyXDWCILHAFYVEMF-UHFFFAOYSA-N
XLogP3.21
TPSA144.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.95
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide?
The IUPAC name of 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide (CID 171066182) is 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide.
What is the SMILES notation for 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide?
The canonical SMILES for 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide is NC(=O)c1ccc2c3cn[nH]c3c(=O)n(CCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c2c1.
What is the InChIKey of 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide?
The InChIKey is XDWCILHAFYVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O4/c26-18-10-14(2-5-20(18)39-25(27,28)29)12-31-8-6-21(36)32-7-1-9-35-19-11-15(23(30)37)3-4-16(19)17-13-33-34-22(17)24(35)38/h2-5,10-11,13,31H,1,6-9,12H2,(H2,30,37)(H,32,36)(H,33,34).
What are the key properties of 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide?
5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide has a molecular weight of 564.95 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanoylamino]propyl]-4-oxo-3H-pyrazolo[5,4-c]quinoline-7-carboxamide is sourced from PubChem (CID 171066182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).