N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H36BN7O4S — CID 158168424

About N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 158168424) has the molecular formula C25H36BN7O4S and a molecular weight of 541.49 g/mol. Its IUPAC name is N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 158168424
• Molecular Formula: C25H36BN7O4S
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(C)bc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1N1C[C@@H](C)CC1(C)C
• InChI: InChI=1S/C25H36BN7O4S/c1-16-13-25(6,7)32(14-16)22-18(23(34)30-38(35,36)21-17(2)28-31(8)26-21)9-10-19(27-22)33-12-11-20(29-33)37-15-24(3,4)5/h9-12,16H,13-15H2,1-8H3,(H,30,34)/t16-/m0/s1
• InChIKey: SUOSZLBKOLYBCO-INIZCTEOSA-N
• XLogP: 2.82
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 158168424) is N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1nn(C)bc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.

What is the InChIKey of N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is SUOSZLBKOLYBCO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H36BN7O4S/c1-16-13-25(6,7)32(14-16)22-18(23(34)30-38(35,36)21-17(2)28-31(8)26-21)9-10-19(27-22)33-12-11-20(29-33)37-15-24(3,4)5/h9-12,16H,13-15H2,1-8H3,(H,30,34)/t16-/m0/s1.

What are the key properties of N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158168424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).