5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide

C21H23ClN8O2 — CID 139349167

IUPAC5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(Cl)c3c(N)ncnn23)cc1C(=O)Nc1cnn(CC(C)(C)C)c1
InChIInChI=1S/C21H23ClN8O2/c1-21(2,3)10-29-9-13(8-26-29)28-19(31)14-5-12(7-24-20(14)32-4)16-6-15(22)17-18(23)25-11-27-30(16)17/h5-9,11H,10H2,1-4H3,(H,28,31)(H2,23,25,27)
InChIKeyUGISPZGNYBJAPR-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.53
Rot. Bonds5

About 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide

5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 139349167) has the molecular formula C21H23ClN8O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
PubChem CID139349167
Molecular FormulaC21H23ClN8O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC Name5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(Cl)c3c(N)ncnn23)cc1C(=O)Nc1cnn(CC(C)(C)C)c1
InChIInChI=1S/C21H23ClN8O2/c1-21(2,3)10-29-9-13(8-26-29)28-19(31)14-5-12(7-24-20(14)32-4)16-6-15(22)17-18(23)25-11-27-30(16)17/h5-9,11H,10H2,1-4H3,(H,28,31)(H2,23,25,27)
InChIKeyUGISPZGNYBJAPR-UHFFFAOYSA-N
XLogP3.53
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(1-benzylpyrazol-4-yl)-2-methoxypyridine-3-carboxamide
CID 139349112
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methoxypyridine-3-carboxamide
CID 139349296
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(1-benzylpyrazol-4-yl)-2-methylpyridine-3-carboxamide
CID 155251940
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 158896964
2-methoxy-N-[1-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-5-[5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyridine-3-carboxamide
CID 139364821
5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348779
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349052
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-[(2-fluoro-5-methylphenyl)methyl]pyrazol-4-yl]-2-methylpyridine-3-carboxamide
CID 160662377
5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252409
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methylpyridine-3-carboxamide
CID 139348888
5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide
CID 139349036
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251875

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide (CID 139349167) is 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(Cl)c3c(N)ncnn23)cc1C(=O)Nc1cnn(CC(C)(C)C)c1.
What is the InChIKey of 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is UGISPZGNYBJAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2/c1-21(2,3)10-29-9-13(8-26-29)28-19(31)14-5-12(7-24-20(14)32-4)16-6-15(22)17-18(23)25-11-27-30(16)17/h5-9,11H,10H2,1-4H3,(H,28,31)(H2,23,25,27).
What are the key properties of 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide?
5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139349167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).