4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine

C21H15F5N8 — CID 69414764

IUPAC4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESFc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1F
InChIInChI=1S/C21H15F5N8/c22-15-2-1-13(7-16(15)23)20-14(12-5-6-27-17(8-12)28-10-21(24,25)26)9-33(32-20)19-4-3-18-30-29-11-34(18)31-19/h1-2,5-9,11H,3-4,10H2,(H,27,28)
InChIKeyJMNQZTQHJFGTTD-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.11
Rot. Bonds4

About 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine

4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (PubChem CID 69414764) has the molecular formula C21H15F5N8 and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
PubChem CID69414764
Molecular FormulaC21H15F5N8
Molecular Weight474.40 g/mol
Exact Mass474.13
IUPAC Name4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESFc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1F
InChIInChI=1S/C21H15F5N8/c22-15-2-1-13(7-16(15)23)20-14(12-5-6-27-17(8-12)28-10-21(24,25)26)9-33(32-20)19-4-3-18-30-29-11-34(18)31-19/h1-2,5-9,11H,3-4,10H2,(H,27,28)
InChIKeyJMNQZTQHJFGTTD-UHFFFAOYSA-N
XLogP4.11
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (CID 69414764) is 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is Fc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The InChIKey is JMNQZTQHJFGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N8/c22-15-2-1-13(7-16(15)23)20-14(12-5-6-27-17(8-12)28-10-21(24,25)26)9-33(32-20)19-4-3-18-30-29-11-34(18)31-19/h1-2,5-9,11H,3-4,10H2,(H,27,28).
What are the key properties of 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine has a molecular weight of 474.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is sourced from PubChem (CID 69414764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).