N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

C25H29F3N4O4S — CID 58124481

IUPACN-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C25H29F3N4O4S/c1-24(2,3)21(23(34)29-13-14-37(4,35)36)30-22(33)20-18-7-5-6-8-19(18)32(31-20)15-16-9-11-17(12-10-16)25(26,27)28/h5-12,21H,13-15H2,1-4H3,(H,29,34)(H,30,33)/t21-/m1/s1
InChIKeyMRVKHQREORGLCQ-OAQYLSRUSA-N
MW538.59 g/mol
LogP3.41
Rot. Bonds8

About N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (PubChem CID 58124481) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
PubChem CID58124481
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC NameN-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C25H29F3N4O4S/c1-24(2,3)21(23(34)29-13-14-37(4,35)36)30-22(33)20-18-7-5-6-8-19(18)32(31-20)15-16-9-11-17(12-10-16)25(26,27)28/h5-12,21H,13-15H2,1-4H3,(H,29,34)(H,30,33)/t21-/m1/s1
InChIKeyMRVKHQREORGLCQ-OAQYLSRUSA-N
XLogP3.41
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide (CID 58124481) is N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
The InChIKey is MRVKHQREORGLCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-24(2,3)21(23(34)29-13-14-37(4,35)36)30-22(33)20-18-7-5-6-8-19(18)32(31-20)15-16-9-11-17(12-10-16)25(26,27)28/h5-12,21H,13-15H2,1-4H3,(H,29,34)(H,30,33)/t21-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).