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

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Related Compounds

N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
N-[(2S)-1-(4-carbamoylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124698
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-benzyl-5-pyridin-3-ylindazole-3-carboxamide
CID 70969181
5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide
CID 58124330
N-[(2S)-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124513
5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 58124540
N-[1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969164
N-[(2S)-1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124536
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124668
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(pyridin-2-ylmethyl)indazole-3-carboxamide
CID 143855936

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).