4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C21H17F4N5O — CID 163383387

IUPAC4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C21H17F4N5O/c1-29(10-11-3-5-15(16(22)7-11)21(23,24)25)20(31)12-4-6-17-13(8-12)18-14(19(26)28-17)9-27-30(18)2/h3-9H,10H2,1-2H3,(H2,26,28)
InChIKeyIBLJQDKRLVVYGO-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.13
Rot. Bonds3

About 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 163383387) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID163383387
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C21H17F4N5O/c1-29(10-11-3-5-15(16(22)7-11)21(23,24)25)20(31)12-4-6-17-13(8-12)18-14(19(26)28-17)9-27-30(18)2/h3-9H,10H2,1-2H3,(H2,26,28)
InChIKeyIBLJQDKRLVVYGO-UHFFFAOYSA-N
XLogP4.13
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 163383387) is 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.
What is the InChIKey of 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is IBLJQDKRLVVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O/c1-29(10-11-3-5-15(16(22)7-11)21(23,24)25)20(31)12-4-6-17-13(8-12)18-14(19(26)28-17)9-27-30(18)2/h3-9H,10H2,1-2H3,(H2,26,28).
What are the key properties of 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 431.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 163383387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).