N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine

C15H12FN7O — CID 166941567

IUPACN-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine
SMILESC=Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2c(COC)ccc12
InChIInChI=1S/C15H12FN7O/c1-17-14-11-4-3-9(7-24-2)23(11)22-15(19-14)12-10-5-8(16)6-18-13(10)21-20-12/h3-6H,1,7H2,2H3,(H,18,20,21)
InChIKeyNOQQRYZAXNRXIX-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.29
Rot. Bonds4

About N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine

N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine (PubChem CID 166941567) has the molecular formula C15H12FN7O and a molecular weight of 325.31 g/mol. Its IUPAC name is N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine.

Molecular Properties

Compound NameN-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine
PubChem CID166941567
Molecular FormulaC15H12FN7O
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC NameN-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine
SMILESC=Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2c(COC)ccc12
InChIInChI=1S/C15H12FN7O/c1-17-14-11-4-3-9(7-24-2)23(11)22-15(19-14)12-10-5-8(16)6-18-13(10)21-20-12/h3-6H,1,7H2,2H3,(H,18,20,21)
InChIKeyNOQQRYZAXNRXIX-UHFFFAOYSA-N
XLogP2.29
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine?
The IUPAC name of N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine (CID 166941567) is N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine.
What is the SMILES notation for N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine?
The canonical SMILES for N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine is C=Nc1nc(-c2[nH]nc3ncc(F)cc23)nn2c(COC)ccc12.
What is the InChIKey of N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine?
The InChIKey is NOQQRYZAXNRXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN7O/c1-17-14-11-4-3-9(7-24-2)23(11)22-15(19-14)12-10-5-8(16)6-18-13(10)21-20-12/h3-6H,1,7H2,2H3,(H,18,20,21).
What are the key properties of N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine?
N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine has a molecular weight of 325.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine is sourced from PubChem (CID 166941567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).