4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine

C21H21F3N6 — CID 59191586

IUPAC4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccncc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C21H21F3N6/c1-14-15(2)20(28-27-19(14)16-5-7-25-8-6-16)30-11-9-29(10-12-30)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyDQAWVMXJLTWRDV-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.90
Rot. Bonds3

About 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine

4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (PubChem CID 59191586) has the molecular formula C21H21F3N6 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
PubChem CID59191586
Molecular FormulaC21H21F3N6
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccncc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C21H21F3N6/c1-14-15(2)20(28-27-19(14)16-5-7-25-8-6-16)30-11-9-29(10-12-30)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyDQAWVMXJLTWRDV-UHFFFAOYSA-N
XLogP3.90
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The IUPAC name of 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (CID 59191586) is 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is Cc1c(-c2ccncc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The InChIKey is DQAWVMXJLTWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6/c1-14-15(2)20(28-27-19(14)16-5-7-25-8-6-16)30-11-9-29(10-12-30)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine has a molecular weight of 414.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-pyridin-4-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 59191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).