4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid

C18H13FN6O2 — CID 135262424

IUPAC4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3ccc(C(=O)O)n3n2)n1
InChIInChI=1S/C18H13FN6O2/c1-10-3-2-4-13(21-10)16-23-17(22-12-7-8-20-9-11(12)19)14-5-6-15(18(26)27)25(14)24-16/h2-9H,1H3,(H,26,27)(H,20,22,23,24)
InChIKeyDFLOTDBXWMAOKF-UHFFFAOYSA-N
MW364.34 g/mol
LogP3.08
Rot. Bonds4

About 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid

4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 135262424) has the molecular formula C18H13FN6O2 and a molecular weight of 364.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID135262424
Molecular FormulaC18H13FN6O2
Molecular Weight364.34 g/mol
Exact Mass364.11
IUPAC Name4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCc1cccc(-c2nc(Nc3ccncc3F)c3ccc(C(=O)O)n3n2)n1
InChIInChI=1S/C18H13FN6O2/c1-10-3-2-4-13(21-10)16-23-17(22-12-7-8-20-9-11(12)19)14-5-6-15(18(26)27)25(14)24-16/h2-9H,1H3,(H,26,27)(H,20,22,23,24)
InChIKeyDFLOTDBXWMAOKF-UHFFFAOYSA-N
XLogP3.08
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 135262424) is 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid is Cc1cccc(-c2nc(Nc3ccncc3F)c3ccc(C(=O)O)n3n2)n1.
What is the InChIKey of 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is DFLOTDBXWMAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2/c1-10-3-2-4-13(21-10)16-23-17(22-12-7-8-20-9-11(12)19)14-5-6-15(18(26)27)25(14)24-16/h2-9H,1H3,(H,26,27)(H,20,22,23,24).
What are the key properties of 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid?
4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 364.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 135262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).