3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine

C22H16F6N8 — CID 57446895

IUPAC3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESC=CCN(C)c1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C22H16F6N8/c1-3-8-36(2)17-9-13(22(26,27)28)18(35-34-17)15-11-31-19-14(6-7-29-20(19)33-15)32-16-5-4-12(10-30-16)21(23,24)25/h3-7,9-11H,1,8H2,2H3,(H,29,30,32,33)
InChIKeyYFBNRJGIKZFZQH-UHFFFAOYSA-N
MW506.41 g/mol
LogP5.28
Rot. Bonds6

About 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine

3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (PubChem CID 57446895) has the molecular formula C22H16F6N8 and a molecular weight of 506.41 g/mol. Its IUPAC name is 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine.

Molecular Properties

Compound Name3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
PubChem CID57446895
Molecular FormulaC22H16F6N8
Molecular Weight506.41 g/mol
Exact Mass506.14
IUPAC Name3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine
SMILESC=CCN(C)c1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1
InChIInChI=1S/C22H16F6N8/c1-3-8-36(2)17-9-13(22(26,27)28)18(35-34-17)15-11-31-19-14(6-7-29-20(19)33-15)32-16-5-4-12(10-30-16)21(23,24)25/h3-7,9-11H,1,8H2,2H3,(H,29,30,32,33)
InChIKeyYFBNRJGIKZFZQH-UHFFFAOYSA-N
XLogP5.28
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The IUPAC name of 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine (CID 57446895) is 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine.
What is the SMILES notation for 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The canonical SMILES for 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is C=CCN(C)c1cc(C(F)(F)F)c(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)nn1.
What is the InChIKey of 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
The InChIKey is YFBNRJGIKZFZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N8/c1-3-8-36(2)17-9-13(22(26,27)28)18(35-34-17)15-11-31-19-14(6-7-29-20(19)33-15)32-16-5-4-12(10-30-16)21(23,24)25/h3-7,9-11H,1,8H2,2H3,(H,29,30,32,33).
What are the key properties of 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine?
3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine has a molecular weight of 506.41 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl(prop-2-enyl)amino]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-b]pyrazin-8-amine is sourced from PubChem (CID 57446895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).