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

C25H28F3N5O5S — CID 23648429

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

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate (PubChem CID 23648429) has the molecular formula C25H28F3N5O5S and a molecular weight of 567.59 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
• PubChem CID: 23648429
• Molecular Formula: C25H28F3N5O5S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.18
• IUPAC Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate
• SMILES: CC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)OC(=O)NCC(=O)CNS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C25H28F3N5O5S/c1-24(2,3)21(16-33-13-11-20(32-33)17-7-9-18(10-8-17)25(26,27)28)38-23(35)30-14-19(34)15-31-39(36,37)22-6-4-5-12-29-22/h4-13,21,31H,14-16H2,1-3H3,(H,30,35)/t21-/m1/s1
• InChIKey: NKGFWSINYBGTKN-OAQYLSRUSA-N
• XLogP: 3.65
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate?

The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate (CID 23648429) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate.

What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate?

The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate is CC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)OC(=O)NCC(=O)CNS(=O)(=O)c1ccccn1.

What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate?

The InChIKey is NKGFWSINYBGTKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F3N5O5S/c1-24(2,3)21(16-33-13-11-20(32-33)17-7-9-18(10-8-17)25(26,27)28)38-23(35)30-14-19(34)15-31-39(36,37)22-6-4-5-12-29-22/h4-13,21,31H,14-16H2,1-3H3,(H,30,35)/t21-/m1/s1.

What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate?

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate has a molecular weight of 567.59 g/mol, XLogP of 3.65, 10 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-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]carbamate is sourced from PubChem (CID 23648429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).