6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C19H22F4N8 — CID 163344675

IUPAC6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C(C)(C)C)nc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIInChI=1S/C19H22F4N8/c1-11-14(20)15(25-16(24-11)18(2,3)4)30-9-7-29(8-10-30)13-6-5-12-26-27-17(19(21,22)23)31(12)28-13/h5-6H,7-10H2,1-4H3
InChIKeyWFCKYXDQBZAKRD-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.00
Rot. Bonds2

About 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 163344675) has the molecular formula C19H22F4N8 and a molecular weight of 438.43 g/mol. Its IUPAC name is 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID163344675
Molecular FormulaC19H22F4N8
Molecular Weight438.43 g/mol
Exact Mass438.19
IUPAC Name6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C(C)(C)C)nc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIInChI=1S/C19H22F4N8/c1-11-14(20)15(25-16(24-11)18(2,3)4)30-9-7-29(8-10-30)13-6-5-12-26-27-17(19(21,22)23)31(12)28-13/h5-6H,7-10H2,1-4H3
InChIKeyWFCKYXDQBZAKRD-UHFFFAOYSA-N
XLogP3.00
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 163344675) is 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nc(C(C)(C)C)nc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F.
What is the InChIKey of 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WFCKYXDQBZAKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N8/c1-11-14(20)15(25-16(24-11)18(2,3)4)30-9-7-29(8-10-30)13-6-5-12-26-27-17(19(21,22)23)31(12)28-13/h5-6H,7-10H2,1-4H3.
What are the key properties of 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 438.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 163344675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).