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

C26H19F3N6O2 — CID 6539437

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C26H19F3N6O2/c1-15-5-7-20-23(24(34-35(20)33-15)16-3-2-4-17(13-16)26(27,28)29)19-9-10-30-25(32-19)31-18-6-8-21-22(14-18)37-12-11-36-21/h2-10,13-14H,11-12H2,1H3,(H,30,31,32)
InChIKeyQMRLWEAPWJVLLS-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.70
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539437) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539437
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C26H19F3N6O2/c1-15-5-7-20-23(24(34-35(20)33-15)16-3-2-4-17(13-16)26(27,28)29)19-9-10-30-25(32-19)31-18-6-8-21-22(14-18)37-12-11-36-21/h2-10,13-14H,11-12H2,1H3,(H,30,31,32)
InChIKeyQMRLWEAPWJVLLS-UHFFFAOYSA-N
XLogP5.70
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539437) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(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-[6-methyl-2-[3-(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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is QMRLWEAPWJVLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-5-7-20-23(24(34-35(20)33-15)16-3-2-4-17(13-16)26(27,28)29)19-9-10-30-25(32-19)31-18-6-8-21-22(14-18)37-12-11-36-21/h2-10,13-14H,11-12H2,1H3,(H,30,31,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 504.47 g/mol, XLogP of 5.70, 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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).