2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

C22H26N8O3 — CID 171034165

IUPAC2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOCC(=O)NC1(C)CC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)C1
InChIInChI=1S/C22H26N8O3/c1-22(25-18(31)12-32-3)10-14(11-22)23-21-24-20(33-4)19-15(7-8-30(19)27-21)13-5-6-16-17(9-13)29(2)28-26-16/h5-9,14H,10-12H2,1-4H3,(H,23,27)(H,25,31)
InChIKeyLFNFZISAOGLRGC-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.78
Rot. Bonds7

About 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 171034165) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
PubChem CID171034165
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOCC(=O)NC1(C)CC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)C1
InChIInChI=1S/C22H26N8O3/c1-22(25-18(31)12-32-3)10-14(11-22)23-21-24-20(33-4)19-15(7-8-30(19)27-21)13-5-6-16-17(9-13)29(2)28-26-16/h5-9,14H,10-12H2,1-4H3,(H,23,27)(H,25,31)
InChIKeyLFNFZISAOGLRGC-UHFFFAOYSA-N
XLogP1.78
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657492
N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174159997
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
4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide
CID 170657368
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
CID 174159941
3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657407
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034162
4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657380
1-[(3S)-3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642437
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
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
CID 170642539
1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642213

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 171034165) is 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is COCC(=O)NC1(C)CC(Nc2nc(OC)c3c(-c4ccc5nnn(C)c5c4)ccn3n2)C1.
What is the InChIKey of 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is LFNFZISAOGLRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-22(25-18(31)12-32-3)10-14(11-22)23-21-24-20(33-4)19-15(7-8-30(19)27-21)13-5-6-16-17(9-13)29(2)28-26-16/h5-9,14H,10-12H2,1-4H3,(H,23,27)(H,25,31).
What are the key properties of 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 171034165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).