4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C19H15F3N6O — CID 6539382

IUPAC4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C19H15F3N6O/c1-2-29-17-7-6-16-14(11-24-28(16)27-17)15-8-9-23-18(26-15)25-13-5-3-4-12(10-13)19(20,21)22/h3-11H,2H2,1H3,(H,23,25,26)
InChIKeyWNKSRDBBYKDORB-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.35
Rot. Bonds5

About 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539382) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539382
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C19H15F3N6O/c1-2-29-17-7-6-16-14(11-24-28(16)27-17)15-8-9-23-18(26-15)25-13-5-3-4-12(10-13)19(20,21)22/h3-11H,2H2,1H3,(H,23,25,26)
InChIKeyWNKSRDBBYKDORB-UHFFFAOYSA-N
XLogP4.35
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539382) is 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1.
What is the InChIKey of 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is WNKSRDBBYKDORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-2-29-17-7-6-16-14(11-24-28(16)27-17)15-8-9-23-18(26-15)25-13-5-3-4-12(10-13)19(20,21)22/h3-11H,2H2,1H3,(H,23,25,26).
What are the key properties of 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 400.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).