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

C24H16ClF3N6 — CID 142885716

IUPAC4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF3N6/c1-14-4-9-17(13-18(14)24(26,27)28)31-23-29-12-10-19(32-23)21-20-3-2-11-30-34(20)33-22(21)15-5-7-16(25)8-6-15/h2-13H,1H3,(H,29,31,32)
InChIKeyVVCITGJJYLNHQG-UHFFFAOYSA-N
MW480.88 g/mol
LogP6.58
Rot. Bonds4

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

4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 142885716) has the molecular formula C24H16ClF3N6 and a molecular weight of 480.88 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID142885716
Molecular FormulaC24H16ClF3N6
Molecular Weight480.88 g/mol
Exact Mass480.11
IUPAC Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1C(F)(F)F
InChIInChI=1S/C24H16ClF3N6/c1-14-4-9-17(13-18(14)24(26,27)28)31-23-29-12-10-19(32-23)21-20-3-2-11-30-34(20)33-22(21)15-5-7-16(25)8-6-15/h2-13H,1H3,(H,29,31,32)
InChIKeyVVCITGJJYLNHQG-UHFFFAOYSA-N
XLogP6.58
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 30
CID 6539372
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 36
CID 6539378
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
Pyrazolo[1,5-b]pyridazine deriv. 16
CID 6539359
N-(4-propan-2-ylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539364
Pyrazolo[1,5-b]pyridazine deriv. 23
CID 6539365
Pyrazolo[1,5-b]pyridazine deriv. 24
CID 6539366
Pyrazolo[1,5-b]pyridazine deriv. 28
CID 6539370
Pyrazolo[1,5-b]pyridazine deriv. 31
CID 6539373
Pyrazolo[1,5-b]pyridazine deriv. 57
CID 6539399
Pyrazolo[1,5-b]pyridazine deriv. 58
CID 6539400

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 142885716) is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-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-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is VVCITGJJYLNHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6/c1-14-4-9-17(13-18(14)24(26,27)28)31-23-29-12-10-19(32-23)21-20-3-2-11-30-34(20)33-22(21)15-5-7-16(25)8-6-15/h2-13H,1H3,(H,29,31,32).
What are the key properties of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 480.88 g/mol, XLogP of 6.58, 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-methyl-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142885716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).