N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C21H22ClFN4O2 — CID 70969110

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccc(Cl)cc12)C(N)=O
InChIInChI=1S/C21H22ClFN4O2/c1-21(2,3)18(19(24)28)25-20(29)17-15-10-13(22)6-9-16(15)27(26-17)11-12-4-7-14(23)8-5-12/h4-10,18H,11H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeyDJOBJCOPTOCADK-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.51
Rot. Bonds5

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 70969110) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID70969110
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccc(Cl)cc12)C(N)=O
InChIInChI=1S/C21H22ClFN4O2/c1-21(2,3)18(19(24)28)25-20(29)17-15-10-13(22)6-9-16(15)27(26-17)11-12-4-7-14(23)8-5-12/h4-10,18H,11H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeyDJOBJCOPTOCADK-UHFFFAOYSA-N
XLogP3.51
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide 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 N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 70969110) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccc(Cl)cc12)C(N)=O.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is DJOBJCOPTOCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-21(2,3)18(19(24)28)25-20(29)17-15-10-13(22)6-9-16(15)27(26-17)11-12-4-7-14(23)8-5-12/h4-10,18H,11H2,1-3H3,(H2,24,28)(H,25,29).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 416.88 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 70969110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).