1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one

C23H24FN5O3S — CID 154589038

About 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 154589038) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 154589038
• Molecular Formula: C23H24FN5O3S
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.16
• IUPAC Name: 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C23H24FN5O3S/c1-4-19(30)28-6-5-12(10-28)15-7-13(21-23(25)26-11-27-29(15)21)18-8-14-20(24)16(31-2)9-17(32-3)22(14)33-18/h7-9,11-12H,4-6,10H2,1-3H3,(H2,25,26,27)/t12-/m1/s1
• InChIKey: AHPKRZZZKQJINL-GFCCVEGCSA-N
• XLogP: 4.08
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one (CID 154589038) is 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](c2cc(-c3cc4c(F)c(OC)cc(OC)c4s3)c3c(N)ncnn23)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is AHPKRZZZKQJINL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-4-19(30)28-6-5-12(10-28)15-7-13(21-23(25)26-11-27-29(15)21)18-8-14-20(24)16(31-2)9-17(32-3)22(14)33-18/h7-9,11-12H,4-6,10H2,1-3H3,(H2,25,26,27)/t12-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one?

1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 469.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-5-(4-fluoro-5,7-dimethoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 154589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).