6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

C20H26F3N7O3 — CID 177015720

IUPAC6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(c2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C10H12F3N3O.C10H14N4O2/c11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7;1-13-4-6-14(7-5-13)9-3-2-8(10(15)16)11-12-9/h4-5,7H,1-3,6H2,(H,15,16);2-3H,4-7H2,1H3,(H,15,16)
InChIKeyJIKBCKICVRQILG-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.01
Rot. Bonds4

About 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015720) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015720
Molecular FormulaC20H26F3N7O3
Molecular Weight469.47 g/mol
Exact Mass469.20
IUPAC Name6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(c2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C10H12F3N3O.C10H14N4O2/c11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7;1-13-4-6-14(7-5-13)9-3-2-8(10(15)16)11-12-9/h4-5,7H,1-3,6H2,(H,15,16);2-3H,4-7H2,1H3,(H,15,16)
InChIKeyJIKBCKICVRQILG-UHFFFAOYSA-N
XLogP2.01
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[3-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66870572
6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 171400025
tert-butyl 6-[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 171557301
methyl 6-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylate
CID 171557814
6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 171558005
6-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]pyridazine-3-carboxylic acid
CID 171558591
6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 176306972
propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 177015656
6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
CID 177015806
6-[(4-methylpiperazin-1-yl)methyl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
CID 177015841
6-[[6-(Trifluoromethyl)-3-pyridinyl]amino]pyridazine-3-carboxylic acid
CID 82817735
2,2,2-Trifluoroacetic acid;6-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]amino]pyridazine-3-carboxylic acid
CID 167933069

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (CID 177015720) is 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is CN1CCN(c2ccc(C(=O)O)nn2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is JIKBCKICVRQILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O.C10H14N4O2/c11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7;1-13-4-6-14(7-5-13)9-3-2-8(10(15)16)11-12-9/h4-5,7H,1-3,6H2,(H,15,16);2-3H,4-7H2,1H3,(H,15,16).
What are the key properties of 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 469.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).