N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C20H21FN4O2 — CID 58124325

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1
InChIKeyAKOOIMKXADOPDA-KRWDZBQOSA-N
MW368.41 g/mol
LogP2.46
Rot. Bonds6

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124325) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124325
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
InChIInChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1
InChIKeyAKOOIMKXADOPDA-KRWDZBQOSA-N
XLogP2.46
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124325) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is AKOOIMKXADOPDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).