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

C26H30F3N5O5S — CID 23648430

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

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate (PubChem CID 23648430) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
• PubChem CID: 23648430
• Molecular Formula: C26H30F3N5O5S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.19
• IUPAC Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C26H30F3N5O5S/c1-17(21(35)15-31-40(37,38)23-7-5-6-13-30-23)32-24(36)39-22(25(2,3)4)16-34-14-12-20(33-34)18-8-10-19(11-9-18)26(27,28)29/h5-14,17,22,31H,15-16H2,1-4H3,(H,32,36)/t17-,22+/m0/s1
• InChIKey: KCXVQPRWXYAYNA-HTAPYJJXSA-N
• XLogP: 4.04
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	4.04
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-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?

The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate (CID 23648430) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=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-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate?

The InChIKey is KCXVQPRWXYAYNA-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-17(21(35)15-31-40(37,38)23-7-5-6-13-30-23)32-24(36)39-22(25(2,3)4)16-34-14-12-20(33-34)18-8-10-19(11-9-18)26(27,28)29/h5-14,17,22,31H,15-16H2,1-4H3,(H,32,36)/t17-,22+/m0/s1.

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

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate has a molecular weight of 581.62 g/mol, XLogP of 4.04, 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-[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]carbamate is sourced from PubChem (CID 23648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).