4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C20H16ClN5O3 — CID 118144876

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 118144876) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
• PubChem CID: 118144876
• Molecular Formula: C20H16ClN5O3
• Molecular Weight: 409.83 g/mol
• Exact Mass: 409.09
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
• SMILES: Cc1c(C(=O)O)cn2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C20H16ClN5O3/c1-12-15(20(27)28)9-26-18(12)19(23-11-24-26)25-13-5-6-17(16(21)8-13)29-10-14-4-2-3-7-22-14/h2-9,11H,10H2,1H3,(H,27,28)(H,23,24,25)
• InChIKey: LIXMGBULEPGAOP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.83
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 118144876) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?

The InChIKey is LIXMGBULEPGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-12-15(20(27)28)9-26-18(12)19(23-11-24-26)25-13-5-6-17(16(21)8-13)29-10-14-4-2-3-7-22-14/h2-9,11H,10H2,1H3,(H,27,28)(H,23,24,25).

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 409.83 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 118144876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).