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

C22H25FN8O2 — CID 171034168

IUPACN-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C22H25FN8O2/c1-13(32)26-22(2)11-15(12-22)24-21-25-20(33-3)19-16(6-8-31(19)28-21)14-4-5-17-18(10-14)30(9-7-23)29-27-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,24,28)(H,26,32)
InChIKeyOUOYQYKHOKAOHP-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.59
Rot. Bonds7

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

N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 171034168) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
PubChem CID171034168
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC NameN-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12
InChIInChI=1S/C22H25FN8O2/c1-13(32)26-22(2)11-15(12-22)24-21-25-20(33-3)19-16(6-8-31(19)28-21)14-4-5-17-18(10-14)30(9-7-23)29-27-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,24,28)(H,26,32)
InChIKeyOUOYQYKHOKAOHP-UHFFFAOYSA-N
XLogP2.59
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The IUPAC name of N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 171034168) is N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-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-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The canonical SMILES for N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is COc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CCF)c4c3)c12.
What is the InChIKey of N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is OUOYQYKHOKAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-13(32)26-22(2)11-15(12-22)24-21-25-20(33-3)19-16(6-8-31(19)28-21)14-4-5-17-18(10-14)30(9-7-23)29-27-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,24,28)(H,26,32).
What are the key properties of N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 2.59, 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-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 171034168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).