3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride

C25H27ClN8O3 — CID 176883681

IUPAC3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
SMILESCOc1cc(-c2ncnn3cc(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.Cl
InChIInChI=1S/C25H26N8O3.ClH/c1-25(2,3)24-30-23(36-31-24)22(34)26-10-16-7-6-15(9-20(16)35-5)21-19-8-17(13-33(19)29-14-27-21)18-11-28-32(4)12-18;/h6-9,11-14H,10H2,1-5H3,(H,26,34);1H
InChIKeyGQNYUSMKRGTSBK-UHFFFAOYSA-N
MW523.00 g/mol
LogP3.84
Rot. Bonds6

About 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride

3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride (PubChem CID 176883681) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
PubChem CID176883681
Molecular FormulaC25H27ClN8O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Name3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
SMILESCOc1cc(-c2ncnn3cc(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.Cl
InChIInChI=1S/C25H26N8O3.ClH/c1-25(2,3)24-30-23(36-31-24)22(34)26-10-16-7-6-15(9-20(16)35-5)21-19-8-17(13-33(19)29-14-27-21)18-11-28-32(4)12-18;/h6-9,11-14H,10H2,1-5H3,(H,26,34);1H
InChIKeyGQNYUSMKRGTSBK-UHFFFAOYSA-N
XLogP3.84
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride (CID 176883681) is 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride is COc1cc(-c2ncnn3cc(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1nc(C(C)(C)C)no1.Cl.
What is the InChIKey of 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The InChIKey is GQNYUSMKRGTSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3.ClH/c1-25(2,3)24-30-23(36-31-24)22(34)26-10-16-7-6-15(9-20(16)35-5)21-19-8-17(13-33(19)29-14-27-21)18-11-28-32(4)12-18;/h6-9,11-14H,10H2,1-5H3,(H,26,34);1H.
What are the key properties of 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride has a molecular weight of 523.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-methoxy-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 176883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).