2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane

C24H36F3N5O — CID 168890097

IUPAC2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane
SMILESC.CC.CCN1CCCCC1.Cn1ccc2c(N)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C14H11F3N4O.C7H15N.C2H6.CH4/c1-21-5-4-9-12(21)11(19-20-13(9)18)8-3-2-7(6-10(8)22)14(15,16)17;1-2-8-6-4-3-5-7-8;1-2;/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3;1-2H3;1H4
InChIKeyMRUBOGAAKRTZKI-UHFFFAOYSA-N
MW467.58 g/mol
LogP6.10
Rot. Bonds2

About 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane

2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane (PubChem CID 168890097) has the molecular formula C24H36F3N5O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane.

Molecular Properties

Compound Name2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane
PubChem CID168890097
Molecular FormulaC24H36F3N5O
Molecular Weight467.58 g/mol
Exact Mass467.29
IUPAC Name2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane
SMILESC.CC.CCN1CCCCC1.Cn1ccc2c(N)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C14H11F3N4O.C7H15N.C2H6.CH4/c1-21-5-4-9-12(21)11(19-20-13(9)18)8-3-2-7(6-10(8)22)14(15,16)17;1-2-8-6-4-3-5-7-8;1-2;/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3;1-2H3;1H4
InChIKeyMRUBOGAAKRTZKI-UHFFFAOYSA-N
XLogP6.10
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane?
The IUPAC name of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane (CID 168890097) is 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane.
What is the SMILES notation for 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane?
The canonical SMILES for 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane is C.CC.CCN1CCCCC1.Cn1ccc2c(N)nnc(-c3ccc(C(F)(F)F)cc3O)c21.
What is the InChIKey of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane?
The InChIKey is MRUBOGAAKRTZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O.C7H15N.C2H6.CH4/c1-21-5-4-9-12(21)11(19-20-13(9)18)8-3-2-7(6-10(8)22)14(15,16)17;1-2-8-6-4-3-5-7-8;1-2;/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3;1-2H3;1H4.
What are the key properties of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane?
2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane has a molecular weight of 467.58 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;ethane;1-ethylpiperidine;methane is sourced from PubChem (CID 168890097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).