N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide

C21H20F2N6O2 — CID 118961992

IUPACN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)nn4C)n2)cc(F)c1F
InChIInChI=1S/C21H20F2N6O2/c1-12-15-6-13(4-5-17(15)28(2)26-12)9-20(30)25-19-10-24-29(27-19)11-14-7-16(22)21(23)18(8-14)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27,30)
InChIKeyCHSXVHAXJFNBBZ-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.99
Rot. Bonds6

About N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide

N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide (PubChem CID 118961992) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide
PubChem CID118961992
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC NameN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)nn4C)n2)cc(F)c1F
InChIInChI=1S/C21H20F2N6O2/c1-12-15-6-13(4-5-17(15)28(2)26-12)9-20(30)25-19-10-24-29(27-19)11-14-7-16(22)21(23)18(8-14)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27,30)
InChIKeyCHSXVHAXJFNBBZ-UHFFFAOYSA-N
XLogP2.99
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide?
The IUPAC name of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide (CID 118961992) is N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide.
What is the SMILES notation for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide?
The canonical SMILES for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)nn4C)n2)cc(F)c1F.
What is the InChIKey of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide?
The InChIKey is CHSXVHAXJFNBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-12-15-6-13(4-5-17(15)28(2)26-12)9-20(30)25-19-10-24-29(27-19)11-14-7-16(22)21(23)18(8-14)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27,30).
What are the key properties of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide?
N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindazol-5-yl)acetamide is sourced from PubChem (CID 118961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).