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

C21H16F4N8 — CID 10253530

IUPAC4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESFc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F4N8/c22-15-3-1-13(2-4-15)20-16(14-7-8-26-17(9-14)27-11-21(23,24)25)10-32(31-20)19-6-5-18-29-28-12-33(18)30-19/h1-4,7-10,12H,5-6,11H2,(H,26,27)
InChIKeyBSHVPNSGTIXLFK-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.97
Rot. Bonds4

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

4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (PubChem CID 10253530) has the molecular formula C21H16F4N8 and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
PubChem CID10253530
Molecular FormulaC21H16F4N8
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Name4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESFc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F4N8/c22-15-3-1-13(2-4-15)20-16(14-7-8-26-17(9-14)27-11-21(23,24)25)10-32(31-20)19-6-5-18-29-28-12-33(18)30-19/h1-4,7-10,12H,5-6,11H2,(H,26,27)
InChIKeyBSHVPNSGTIXLFK-UHFFFAOYSA-N
XLogP3.97
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)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-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The IUPAC name of 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (CID 10253530) is 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.
What is the SMILES notation for 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The canonical SMILES for 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is Fc1ccc(-c2nn(C3=Nn4cnnc4CC3)cc2-c2ccnc(NCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The InChIKey is BSHVPNSGTIXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N8/c22-15-3-1-13(2-4-15)20-16(14-7-8-26-17(9-14)27-11-21(23,24)25)10-32(31-20)19-6-5-18-29-28-12-33(18)30-19/h1-4,7-10,12H,5-6,11H2,(H,26,27).
What are the key properties of 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine has a molecular weight of 456.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is sourced from PubChem (CID 10253530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).