3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid

C25H22F2N8O3 — CID 174213428

About 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid

3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid (PubChem CID 174213428) has the molecular formula C25H22F2N8O3 and a molecular weight of 520.50 g/mol. Its IUPAC name is 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid
• PubChem CID: 174213428
• Molecular Formula: C25H22F2N8O3
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid
• SMILES: Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)O)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C25H22F2N8O3/c1-15-10-16(2-3-20(15)38-17-4-8-34-21(11-17)28-13-30-34)32-23-22-18(5-9-35(22)31-14-29-23)19-6-7-33(24(36)37)12-25(19,26)27/h2-5,8-11,13-14,19H,6-7,12H2,1H3,(H,36,37)(H,29,31,32)
• InChIKey: GGPBEZURRRRLGK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid?

The IUPAC name of 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid (CID 174213428) is 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid is Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)O)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid?

The InChIKey is GGPBEZURRRRLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O3/c1-15-10-16(2-3-20(15)38-17-4-8-34-21(11-17)28-13-30-34)32-23-22-18(5-9-35(22)31-14-29-23)19-6-7-33(24(36)37)12-25(19,26)27/h2-5,8-11,13-14,19H,6-7,12H2,1H3,(H,36,37)(H,29,31,32).

What are the key properties of 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid?

3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 520.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174213428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).