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

C23H22F4N6 — CID 10115337

IUPACN-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C23H22F4N6/c1-32(2)13-3-11-28-22-29-12-10-18(30-22)20-19-9-6-16(23(25,26)27)14-33(19)31-21(20)15-4-7-17(24)8-5-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,28,29,30)
InChIKeyGRODATLUPILNTH-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.98
Rot. Bonds7

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

N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 10115337) has the molecular formula C23H22F4N6 and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID10115337
Molecular FormulaC23H22F4N6
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC NameN-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C23H22F4N6/c1-32(2)13-3-11-28-22-29-12-10-18(30-22)20-19-9-6-16(23(25,26)27)14-33(19)31-21(20)15-4-7-17(24)8-5-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,28,29,30)
InChIKeyGRODATLUPILNTH-UHFFFAOYSA-N
XLogP4.98
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.98
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-(4-fluorophenyl)-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-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 10115337) is N-[4-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GRODATLUPILNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6/c1-32(2)13-3-11-28-22-29-12-10-18(30-22)20-19-9-6-16(23(25,26)27)14-33(19)31-21(20)15-4-7-17(24)8-5-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 458.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 10115337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).