4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C23H13Cl2F3N6 — CID 6539427

IUPAC4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl
InChIInChI=1S/C23H13Cl2F3N6/c24-14-5-3-13(4-6-14)21-20(19-2-1-10-30-34(19)33-21)18-9-11-29-22(32-18)31-15-7-8-17(25)16(12-15)23(26,27)28/h1-12H,(H,29,31,32)
InChIKeyYLIOQMZAOSFPMT-UHFFFAOYSA-N
MW501.30 g/mol
LogP6.92
Rot. Bonds4

About 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539427) has the molecular formula C23H13Cl2F3N6 and a molecular weight of 501.30 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539427
Molecular FormulaC23H13Cl2F3N6
Molecular Weight501.30 g/mol
Exact Mass500.05
IUPAC Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl
InChIInChI=1S/C23H13Cl2F3N6/c24-14-5-3-13(4-6-14)21-20(19-2-1-10-30-34(19)33-21)18-9-11-29-22(32-18)31-15-7-8-17(25)16(12-15)23(26,27)28/h1-12H,(H,29,31,32)
InChIKeyYLIOQMZAOSFPMT-UHFFFAOYSA-N
XLogP6.92
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539427) is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl.
What is the InChIKey of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is YLIOQMZAOSFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N6/c24-14-5-3-13(4-6-14)21-20(19-2-1-10-30-34(19)33-21)18-9-11-29-22(32-18)31-15-7-8-17(25)16(12-15)23(26,27)28/h1-12H,(H,29,31,32).
What are the key properties of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 501.30 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).