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

C21H26F3N5O — CID 168890109

IUPAC2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine
SMILESCCN1CCCCC1.Cn1ccc2c(N)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C14H11F3N4O.C7H15N/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/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3
InChIKeyXGDSWIFGECRTRT-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.43
Rot. Bonds2

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

2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine (PubChem CID 168890109) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine.

Molecular Properties

Compound Name2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine
PubChem CID168890109
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine
SMILESCCN1CCCCC1.Cn1ccc2c(N)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C14H11F3N4O.C7H15N/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/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3
InChIKeyXGDSWIFGECRTRT-UHFFFAOYSA-N
XLogP4.43
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.43
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;1-ethylpiperidine?
The IUPAC name of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine (CID 168890109) is 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine.
What is the SMILES notation for 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine?
The canonical SMILES for 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine is 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;1-ethylpiperidine?
The InChIKey is XGDSWIFGECRTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O.C7H15N/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/h2-6,22H,1H3,(H2,18,20);2-7H2,1H3.
What are the key properties of 2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine?
2-(4-amino-1-methylpyrrolo[2,3-d]pyridazin-7-yl)-5-(trifluoromethyl)phenol;1-ethylpiperidine has a molecular weight of 421.47 g/mol, XLogP of 4.43, 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;1-ethylpiperidine is sourced from PubChem (CID 168890109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).