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

C25H17F3N6O2 — CID 6539418

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H17F3N6O2/c26-25(27,28)16-5-3-15(4-6-16)23-22(19-2-1-10-30-34(19)33-23)18-9-11-29-24(32-18)31-17-7-8-20-21(14-17)36-13-12-35-20/h1-11,14H,12-13H2,(H,29,31,32)
InChIKeyMQWZYEDJGHLFFI-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.39
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539418) has the molecular formula C25H17F3N6O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539418
Molecular FormulaC25H17F3N6O2
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H17F3N6O2/c26-25(27,28)16-5-3-15(4-6-16)23-22(19-2-1-10-30-34(19)33-23)18-9-11-29-24(32-18)31-17-7-8-20-21(14-17)36-13-12-35-20/h1-11,14H,12-13H2,(H,29,31,32)
InChIKeyMQWZYEDJGHLFFI-UHFFFAOYSA-N
XLogP5.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539418) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is MQWZYEDJGHLFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2/c26-25(27,28)16-5-3-15(4-6-16)23-22(19-2-1-10-30-34(19)33-23)18-9-11-29-24(32-18)31-17-7-8-20-21(14-17)36-13-12-35-20/h1-11,14H,12-13H2,(H,29,31,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 490.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).