2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

C22H22F2N6O — CID 118961987

IUPAC2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCCCCc1[nH]nc2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc12
InChIInChI=1S/C22H22F2N6O/c1-2-3-4-19-16-9-14(6-8-20(16)28-27-19)11-22(31)26-21-12-25-30(29-21)13-15-5-7-17(23)18(24)10-15/h5-10,12H,2-4,11,13H2,1H3,(H,27,28)(H,26,29,31)
InChIKeyNUZXODYXFSKMSD-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.00
Rot. Bonds8

About 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118961987) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118961987
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCCCCc1[nH]nc2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc12
InChIInChI=1S/C22H22F2N6O/c1-2-3-4-19-16-9-14(6-8-20(16)28-27-19)11-22(31)26-21-12-25-30(29-21)13-15-5-7-17(23)18(24)10-15/h5-10,12H,2-4,11,13H2,1H3,(H,27,28)(H,26,29,31)
InChIKeyNUZXODYXFSKMSD-UHFFFAOYSA-N
XLogP4.00
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (CID 118961987) is 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is CCCCc1[nH]nc2ccc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)cc12.
What is the InChIKey of 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is NUZXODYXFSKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-2-3-4-19-16-9-14(6-8-20(16)28-27-19)11-22(31)26-21-12-25-30(29-21)13-15-5-7-17(23)18(24)10-15/h5-10,12H,2-4,11,13H2,1H3,(H,27,28)(H,26,29,31).
What are the key properties of 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 424.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2H-indazol-5-yl)-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).