N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C23H22ClF3N6 — CID 11719845

IUPACN-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2c(-c3cccc(Cl)c3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C23H22ClF3N6/c1-32(2)12-4-10-28-22-29-11-9-18(30-22)20-19-8-7-16(23(25,26)27)14-33(19)31-21(20)15-5-3-6-17(24)13-15/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,28,29,30)
InChIKeyBPLAFERSFFTWSQ-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.49
Rot. Bonds7

About N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 11719845) has the molecular formula C23H22ClF3N6 and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID11719845
Molecular FormulaC23H22ClF3N6
Molecular Weight474.92 g/mol
Exact Mass474.15
IUPAC NameN-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2c(-c3cccc(Cl)c3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C23H22ClF3N6/c1-32(2)12-4-10-28-22-29-11-9-18(30-22)20-19-8-7-16(23(25,26)27)14-33(19)31-21(20)15-5-3-6-17(24)13-15/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,28,29,30)
InChIKeyBPLAFERSFFTWSQ-UHFFFAOYSA-N
XLogP5.49
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 11719845) is N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nccc(-c2c(-c3cccc(Cl)c3)nn3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BPLAFERSFFTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6/c1-32(2)12-4-10-28-22-29-11-9-18(30-22)20-19-8-7-16(23(25,26)27)14-33(19)31-21(20)15-5-3-6-17(24)13-15/h3,5-9,11,13-14H,4,10,12H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 474.92 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 11719845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).