3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid

C17H13ClN6O3 — CID 137363497

IUPAC3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C17H13ClN6O3/c1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15/h2-9H,1H3,(H,25,26)(H,20,21,22)
InChIKeyAHBBVQFXXRUYFI-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid

3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid (PubChem CID 137363497) has the molecular formula C17H13ClN6O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid
PubChem CID137363497
Molecular FormulaC17H13ClN6O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C17H13ClN6O3/c1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15/h2-9H,1H3,(H,25,26)(H,20,21,22)
InChIKeyAHBBVQFXXRUYFI-UHFFFAOYSA-N
XLogP3.02
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid (CID 137363497) is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid?
The InChIKey is AHBBVQFXXRUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O3/c1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15/h2-9H,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid?
3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid has a molecular weight of 384.78 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 137363497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).