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

C22H22FN7O — CID 126484184

IUPACN-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCC3CCCO3)c12
InChIInChI=1S/C22H22FN7O/c23-17-14-24-9-6-18(17)27-22-20-15(12-25-13-16-4-3-11-31-16)7-10-30(20)29-21(28-22)19-5-1-2-8-26-19/h1-2,5-10,14,16,25H,3-4,11-13H2,(H,24,27,28,29)
InChIKeyNZEXAUMJUOFREM-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.34
Rot. Bonds7

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

N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484184) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484184
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCC3CCCO3)c12
InChIInChI=1S/C22H22FN7O/c23-17-14-24-9-6-18(17)27-22-20-15(12-25-13-16-4-3-11-31-16)7-10-30(20)29-21(28-22)19-5-1-2-8-26-19/h1-2,5-10,14,16,25H,3-4,11-13H2,(H,24,27,28,29)
InChIKeyNZEXAUMJUOFREM-UHFFFAOYSA-N
XLogP3.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484184) is N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cnccc1Nc1nc(-c2ccccn2)nn2ccc(CNCC3CCCO3)c12.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NZEXAUMJUOFREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-17-14-24-9-6-18(17)27-22-20-15(12-25-13-16-4-3-11-31-16)7-10-30(20)29-21(28-22)19-5-1-2-8-26-19/h1-2,5-10,14,16,25H,3-4,11-13H2,(H,24,27,28,29).
What are the key properties of N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 419.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-5-[(oxolan-2-ylmethylamino)methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).