N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

C22H23F3N8O2 — CID 174160029

About N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 174160029) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
• PubChem CID: 174160029
• Molecular Formula: C22H23F3N8O2
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
• SMILES: COc1nc(NC2CC(C)(NC(C)=O)C2)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12
• InChI: InChI=1S/C22H23F3N8O2/c1-11(34)28-22(2)7-13(8-22)26-21-27-20(35-3)19-18(14(23)9-33(19)30-21)12-4-5-15-16(6-12)32(31-29-15)10-17(24)25/h4-6,9,13,17H,7-8,10H2,1-3H3,(H,26,30)(H,28,34)
• InChIKey: PLNVZYULRULHKV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 111.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The IUPAC name of N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 174160029) is N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

What is the SMILES notation for N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The canonical SMILES for N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is COc1nc(NC2CC(C)(NC(C)=O)C2)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12.

What is the InChIKey of N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The InChIKey is PLNVZYULRULHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-11(34)28-22(2)7-13(8-22)26-21-27-20(35-3)19-18(14(23)9-33(19)30-21)12-4-5-15-16(6-12)32(31-29-15)10-17(24)25/h4-6,9,13,17H,7-8,10H2,1-3H3,(H,26,30)(H,28,34).

What are the key properties of N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 174160029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).