5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H20FN7O2 — CID 126484441

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C25H20FN7O2/c26-18-14-27-9-6-19(18)30-25-23-17(13-28-12-16-4-5-21-22(11-16)35-15-34-21)7-10-33(23)32-24(31-25)20-3-1-2-8-29-20/h1-11,14,28H,12-13,15H2,(H,27,30,31,32)
InChIKeyOXAZKHAKYFXQPB-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.09
Rot. Bonds7

About 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484441) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484441
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C25H20FN7O2/c26-18-14-27-9-6-19(18)30-25-23-17(13-28-12-16-4-5-21-22(11-16)35-15-34-21)7-10-33(23)32-24(31-25)20-3-1-2-8-29-20/h1-11,14,28H,12-13,15H2,(H,27,30,31,32)
InChIKeyOXAZKHAKYFXQPB-UHFFFAOYSA-N
XLogP4.09
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484441) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is OXAZKHAKYFXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c26-18-14-27-9-6-19(18)30-25-23-17(13-28-12-16-4-5-21-22(11-16)35-15-34-21)7-10-33(23)32-24(31-25)20-3-1-2-8-29-20/h1-11,14,28H,12-13,15H2,(H,27,30,31,32).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 469.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).