2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

C22H22F2N6O — CID 118962026

IUPAC2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCCCCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C22H22F2N6O/c1-2-3-8-29-20-7-5-15(9-17(20)12-25-29)11-22(31)27-21-13-26-30(28-21)14-16-4-6-18(23)19(24)10-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H,27,28,31)
InChIKeyCEZZTGCCTHOIAY-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.94
Rot. Bonds8

About 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962026) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962026
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCCCCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C22H22F2N6O/c1-2-3-8-29-20-7-5-15(9-17(20)12-25-29)11-22(31)27-21-13-26-30(28-21)14-16-4-6-18(23)19(24)10-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H,27,28,31)
InChIKeyCEZZTGCCTHOIAY-UHFFFAOYSA-N
XLogP3.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962026) is 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is CCCCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)ccc21.
What is the InChIKey of 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is CEZZTGCCTHOIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-2-3-8-29-20-7-5-15(9-17(20)12-25-29)11-22(31)27-21-13-26-30(28-21)14-16-4-6-18(23)19(24)10-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3,(H,27,28,31).
What are the key properties of 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 424.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylindazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).