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

C20H18F2N6O2 — CID 118961994

IUPACN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(cnn4C)c3)n2)cc1F
InChIInChI=1S/C20H18F2N6O2/c1-27-17-4-3-12(5-14(17)9-23-27)8-19(29)25-18-10-24-28(26-18)11-13-6-15(21)20(30-2)16(22)7-13/h3-7,9-10H,8,11H2,1-2H3,(H,25,26,29)
InChIKeyMVLUFEOBLSHSTJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.68
Rot. Bonds6

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

N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide (PubChem CID 118961994) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
PubChem CID118961994
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(cnn4C)c3)n2)cc1F
InChIInChI=1S/C20H18F2N6O2/c1-27-17-4-3-12(5-14(17)9-23-27)8-19(29)25-18-10-24-28(26-18)11-13-6-15(21)20(30-2)16(22)7-13/h3-7,9-10H,8,11H2,1-2H3,(H,25,26,29)
InChIKeyMVLUFEOBLSHSTJ-UHFFFAOYSA-N
XLogP2.68
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide (CID 118961994) is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide.
What is the SMILES notation for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The canonical SMILES for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide is COc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(cnn4C)c3)n2)cc1F.
What is the InChIKey of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
The InChIKey is MVLUFEOBLSHSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-27-17-4-3-12(5-14(17)9-23-27)8-19(29)25-18-10-24-28(26-18)11-13-6-15(21)20(30-2)16(22)7-13/h3-7,9-10H,8,11H2,1-2H3,(H,25,26,29).
What are the key properties of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide?
N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide has a molecular weight of 412.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide is sourced from PubChem (CID 118961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).