2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide

C21H22BN5O — CID 156889081

IUPAC2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide
SMILESCn1cc2cc(NC(=O)c3ccc(C4CCB(C#N)CC4)cc3N)ccc2n1
InChIInChI=1S/C21H22BN5O/c1-27-12-16-10-17(3-5-20(16)26-27)25-21(28)18-4-2-15(11-19(18)24)14-6-8-22(13-23)9-7-14/h2-5,10-12,14H,6-9,24H2,1H3,(H,25,28)
InChIKeyZSSGIQBKHRYPEJ-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.84
Rot. Bonds3

About 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide

2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide (PubChem CID 156889081) has the molecular formula C21H22BN5O and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide
PubChem CID156889081
Molecular FormulaC21H22BN5O
Molecular Weight371.25 g/mol
Exact Mass371.19
IUPAC Name2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide
SMILESCn1cc2cc(NC(=O)c3ccc(C4CCB(C#N)CC4)cc3N)ccc2n1
InChIInChI=1S/C21H22BN5O/c1-27-12-16-10-17(3-5-20(16)26-27)25-21(28)18-4-2-15(11-19(18)24)14-6-8-22(13-23)9-7-14/h2-5,10-12,14H,6-9,24H2,1H3,(H,25,28)
InChIKeyZSSGIQBKHRYPEJ-UHFFFAOYSA-N
XLogP3.84
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-amino-5-[(2-methylindazol-5-yl)iminomethyl]thiophen-2-yl]borinane-1-carbonitrile
CID 162432900
N-(2-methylindazol-5-yl)-6-methylsulfonyl-4-oxo-5,7-dihydrofuro[2,3-c]pyridine-3-carboxamide
CID 118253013
ethane;1-[1-hydroxy-4-(2-methylindazol-5-yl)cyclohexyl]ethanone;molecular hydrogen
CID 142284478
4-ethoxy-N-(2-methylindazol-5-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 168914380
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
4-amino-N-(4-chloro-3-cyanophenyl)-1-methylpyrazole-3-carboxamide
CID 65354494
[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate
CID 118252920
tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
CID 172551782
6-cyclopropyl-2-methylindazol-5-amine
CID 118226516
3-fluoro-N-(2-methylindazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide
CID 156845232
N-(2-methylindazol-6-yl)-2-(pyridin-4-ylmethylamino)benzamide
CID 141140513
2-amino-4-fluoro-N-(4-fluorophenyl)benzamide
CID 62059687

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide?
The IUPAC name of 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide (CID 156889081) is 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide.
What is the SMILES notation for 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide?
The canonical SMILES for 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide is Cn1cc2cc(NC(=O)c3ccc(C4CCB(C#N)CC4)cc3N)ccc2n1.
What is the InChIKey of 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide?
The InChIKey is ZSSGIQBKHRYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN5O/c1-27-12-16-10-17(3-5-20(16)26-27)25-21(28)18-4-2-15(11-19(18)24)14-6-8-22(13-23)9-7-14/h2-5,10-12,14H,6-9,24H2,1H3,(H,25,28).
What are the key properties of 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide?
2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide has a molecular weight of 371.25 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-cyanoborinan-4-yl)-N-(2-methylindazol-5-yl)benzamide is sourced from PubChem (CID 156889081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).