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

C22H26N8O2 — CID 174159997

IUPACN-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCCn1nnc2ccc(-c3ccn4nc(NC5CC(C)(NC(C)=O)C5)nc(OC)c34)cc21
InChIInChI=1S/C22H26N8O2/c1-5-29-18-10-14(6-7-17(18)26-28-29)16-8-9-30-19(16)20(32-4)24-21(27-30)23-15-11-22(3,12-15)25-13(2)31/h6-10,15H,5,11-12H2,1-4H3,(H,23,27)(H,25,31)
InChIKeyTURKPUMCPIEQFC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.64
Rot. Bonds6

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

N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 174159997) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
PubChem CID174159997
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCCn1nnc2ccc(-c3ccn4nc(NC5CC(C)(NC(C)=O)C5)nc(OC)c34)cc21
InChIInChI=1S/C22H26N8O2/c1-5-29-18-10-14(6-7-17(18)26-28-29)16-8-9-30-19(16)20(32-4)24-21(27-30)23-15-11-22(3,12-15)25-13(2)31/h6-10,15H,5,11-12H2,1-4H3,(H,23,27)(H,25,31)
InChIKeyTURKPUMCPIEQFC-UHFFFAOYSA-N
XLogP2.64
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[4-[[7-(6-Methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57397964
2-[4-[4-[[7-(3-Methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394384
4-[[5-[3-(2,2-Difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
CID 170641745
3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
CID 170641770
5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641871
N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641889
1-[(3R,4S)-3-fluoro-4-[(6-fluoro-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-1-yl]ethanone
CID 170641890
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642023
N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642110
4-[[5-[4-Diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 170642132
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
CID 170642187
1-[(3S,4R)-3-fluoro-4-[[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 170642189

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-ethylbenzotriazol-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-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 174159997) is N-[3-[[5-(3-ethylbenzotriazol-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-ethylbenzotriazol-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-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is CCn1nnc2ccc(-c3ccn4nc(NC5CC(C)(NC(C)=O)C5)nc(OC)c34)cc21.
What is the InChIKey of N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is TURKPUMCPIEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-5-29-18-10-14(6-7-17(18)26-28-29)16-8-9-30-19(16)20(32-4)24-21(27-30)23-15-11-22(3,12-15)25-13(2)31/h6-10,15H,5,11-12H2,1-4H3,(H,23,27)(H,25,31).
What are the key properties of N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 174159997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).