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

C23H14ClF3N6 — CID 6539403

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl
InChIInChI=1S/C23H14ClF3N6/c24-17-9-8-15(13-16(17)23(25,26)27)30-22-28-12-10-18(31-22)20-19-7-4-11-29-33(19)32-21(20)14-5-2-1-3-6-14/h1-13H,(H,28,30,31)
InChIKeyQDHSRCVLCZGGEA-UHFFFAOYSA-N
MW466.85 g/mol
LogP6.27
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539403) has the molecular formula C23H14ClF3N6 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539403
Molecular FormulaC23H14ClF3N6
Molecular Weight466.85 g/mol
Exact Mass466.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl
InChIInChI=1S/C23H14ClF3N6/c24-17-9-8-15(13-16(17)23(25,26)27)30-22-28-12-10-18(31-22)20-19-7-4-11-29-33(19)32-21(20)14-5-2-1-3-6-14/h1-13H,(H,28,30,31)
InChIKeyQDHSRCVLCZGGEA-UHFFFAOYSA-N
XLogP6.27
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539403) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is QDHSRCVLCZGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N6/c24-17-9-8-15(13-16(17)23(25,26)27)30-22-28-12-10-18(31-22)20-19-7-4-11-29-33(19)32-21(20)14-5-2-1-3-6-14/h1-13H,(H,28,30,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 466.85 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).