5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid

C24H18N6O2 — CID 78323976

IUPAC5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C24H18N6O2/c31-24(32)18-12-17(13-25-14-18)22-28-23(27-15-19-8-4-5-10-26-19)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16/h1-14H,15H2,(H,31,32)(H,27,28,29)
InChIKeySXAXXCFYHZWNHH-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.16
Rot. Bonds6

About 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid

5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid (PubChem CID 78323976) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid
PubChem CID78323976
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C24H18N6O2/c31-24(32)18-12-17(13-25-14-18)22-28-23(27-15-19-8-4-5-10-26-19)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16/h1-14H,15H2,(H,31,32)(H,27,28,29)
InChIKeySXAXXCFYHZWNHH-UHFFFAOYSA-N
XLogP4.16
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid (CID 78323976) is 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is SXAXXCFYHZWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c31-24(32)18-12-17(13-25-14-18)22-28-23(27-15-19-8-4-5-10-26-19)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16/h1-14H,15H2,(H,31,32)(H,27,28,29).
What are the key properties of 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid?
5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 422.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 78323976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).