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

C24H24F3N7O2 — CID 126484356

IUPACN-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1
InChIInChI=1S/C24H24F3N7O2/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/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32)
InChIKeyLWQDUHGIWGBCPL-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.05
Rot. Bonds8

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

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 126484356) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 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 NameN-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484356
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC NameN-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1
InChIInChI=1S/C24H24F3N7O2/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/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32)
InChIKeyLWQDUHGIWGBCPL-UHFFFAOYSA-N
XLogP4.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484356) is 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 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 N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is FC(F)(F)c1cccc(-c2nc(Nc3ccncc3OCCCN3CCOCC3)c3cccn3n2)n1.
What is the InChIKey of 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 LWQDUHGIWGBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/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/h1-2,4-8,10,16H,3,9,11-15H2,(H,28,30,31,32).
What are the key properties of N-[3-(3-morpholin-4-ylpropoxy)-4-pyridinyl]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
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 499.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 126484356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).