[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate

C20H26F3N5O5S — CID 23648432

IUPAC[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
SMILESC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C20H26F3N5O5S/c1-13(14(29)11-25-34(31,32)17-7-5-6-9-24-17)26-18(30)33-16(19(2,3)4)12-28-10-8-15(27-28)20(21,22)23/h5-10,13,16,25H,11-12H2,1-4H3,(H,26,30)/t13-,16+/m0/s1
InChIKeyLHFHMLNAFKHCBQ-XJKSGUPXSA-N
MW505.52 g/mol
LogP2.37
Rot. Bonds9

About [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate (PubChem CID 23648432) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
PubChem CID23648432
Molecular FormulaC20H26F3N5O5S
Molecular Weight505.52 g/mol
Exact Mass505.16
IUPAC Name[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
SMILESC[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C20H26F3N5O5S/c1-13(14(29)11-25-34(31,32)17-7-5-6-9-24-17)26-18(30)33-16(19(2,3)4)12-28-10-8-15(27-28)20(21,22)23/h5-10,13,16,25H,11-12H2,1-4H3,(H,26,30)/t13-,16+/m0/s1
InChIKeyLHFHMLNAFKHCBQ-XJKSGUPXSA-N
XLogP2.37
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate 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 [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate (CID 23648432) is [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate is C[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?
The InChIKey is LHFHMLNAFKHCBQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-13(14(29)11-25-34(31,32)17-7-5-6-9-24-17)26-18(30)33-16(19(2,3)4)12-28-10-8-15(27-28)20(21,22)23/h5-10,13,16,25H,11-12H2,1-4H3,(H,26,30)/t13-,16+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate has a molecular weight of 505.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate is sourced from PubChem (CID 23648432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).