N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid

C25H35BF3N7O4S — CID 153353057

About N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid (PubChem CID 153353057) has the molecular formula C25H35BF3N7O4S and a molecular weight of 597.47 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid.

Molecular Properties

• Compound Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid
• PubChem CID: 153353057
• Molecular Formula: C25H35BF3N7O4S
• Molecular Weight: 597.47 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid
• SMILES: Cc1nn(C)cc1S(=O)(=O)NB(O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
• InChI: InChI=1S/C25H35BF3N7O4S/c1-16-12-24(5,6)35(13-16)22-18(26(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-23(3,4)25(27,28)29/h8-11,14,16,33,37H,12-13,15H2,1-7H3/t16-/m0/s1
• InChIKey: CQDLQVPWAOFLNV-INIZCTEOSA-N
• XLogP: 2.57
• TPSA: 127.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid?

The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid (CID 153353057) is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid.

What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid?

The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid is Cc1nn(C)cc1S(=O)(=O)NB(O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C.

What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid?

The InChIKey is CQDLQVPWAOFLNV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H35BF3N7O4S/c1-16-12-24(5,6)35(13-16)22-18(26(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-23(3,4)25(27,28)29/h8-11,14,16,33,37H,12-13,15H2,1-7H3/t16-/m0/s1.

What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid?

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid has a molecular weight of 597.47 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-[6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid is sourced from PubChem (CID 153353057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).