ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H30F3N7O2 — CID 145236028

IUPACethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC.FC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1
InChIInChI=1S/C24H24F3N7O2.C2H6/c25-24(26,27)21-6-1-4-18(29-21)22-31-23(19-5-2-10-34(19)32-22)30-17-7-8-28-16-20(17)36-13-3-9-33-11-14-35-15-12-33;1-2/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32);1-2H3
InChIKeyLVOKCIGCRZLYGZ-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.08
Rot. Bonds8

About ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 145236028) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Nameethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID145236028
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Nameethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC.FC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1
InChIInChI=1S/C24H24F3N7O2.C2H6/c25-24(26,27)21-6-1-4-18(29-21)22-31-23(19-5-2-10-34(19)32-22)30-17-7-8-28-16-20(17)36-13-3-9-33-11-14-35-15-12-33;1-2/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32);1-2H3
InChIKeyLVOKCIGCRZLYGZ-UHFFFAOYSA-N
XLogP5.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
(S)-1-(3-methoxy-6-(6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-2-yl)piperidin-3-amine
CID 77050662
Tyk2-IN-14
CID 138560421
6-(Benzimidazol-1-Yl)-N-[5-[3-(Dimethylamino)propoxy]pyridin-2-Yl]pyrimidin-4-Amine
CID 76871873
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
US9765058, Example 2-2-10
CID 86580572
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10118562
N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11372661
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-morpholinopyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea
CID 44132694
N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 145236028) is ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC.FC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1.
What is the InChIKey of ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LVOKCIGCRZLYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2.C2H6/c25-24(26,27)21-6-1-4-18(29-21)22-31-23(19-5-2-10-34(19)32-22)30-17-7-8-28-16-20(17)36-13-3-9-33-11-14-35-15-12-33;1-2/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32);1-2H3.
What are the key properties of ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 529.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 145236028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).