5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H23FN8O2S — CID 130362849

About 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130362849) has the molecular formula C24H23FN8O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 130362849
• Molecular Formula: C24H23FN8O2S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.16
• IUPAC Name: 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Nc1ncnn2c(-c3cc(F)c4cnn(C5CCS(=O)(=O)CC5)c4c3)cc(-c3ccnn3C3CC3)c12
• InChI: InChI=1S/C24H23FN8O2S/c25-19-9-14(10-22-18(19)12-29-32(22)16-4-7-36(34,35)8-5-16)21-11-17(23-24(26)27-13-30-33(21)23)20-3-6-28-31(20)15-1-2-15/h3,6,9-13,15-16H,1-2,4-5,7-8H2,(H2,26,27,30)
• InChIKey: MDGBXPWTSRFZTE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 125.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130362849) is 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cc(F)c4cnn(C5CCS(=O)(=O)CC5)c4c3)cc(-c3ccnn3C3CC3)c12.

What is the InChIKey of 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is MDGBXPWTSRFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2S/c25-19-9-14(10-22-18(19)12-29-32(22)16-4-7-36(34,35)8-5-16)21-11-17(23-24(26)27-13-30-33(21)23)20-3-6-28-31(20)15-1-2-15/h3,6,9-13,15-16H,1-2,4-5,7-8H2,(H2,26,27,30).

What are the key properties of 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 506.57 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropylpyrazol-3-yl)-7-[1-(1,1-dioxothian-4-yl)-4-fluoroindazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130362849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).