3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride

C26H28FN5O4S — CID 167971431

About 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride

3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride (PubChem CID 167971431) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride
• PubChem CID: 167971431
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride
• SMILES: C#Cc1cc(CN2CCN(C(=O)c3ccnc4nc(C5CCOCC5)[nH]c34)[C@H](C)C2)cc(S(=O)(=O)F)c1
• InChI: InChI=1S/C26H28FN5O4S/c1-3-18-12-19(14-21(13-18)37(27,34)35)16-31-8-9-32(17(2)15-31)26(33)22-4-7-28-25-23(22)29-24(30-25)20-5-10-36-11-6-20/h1,4,7,12-14,17,20H,5-6,8-11,15-16H2,2H3,(H,28,29,30)/t17-/m1/s1
• InChIKey: NDFASWKJEZMUEY-QGZVFWFLSA-N
• XLogP: 2.84
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride?

The IUPAC name of 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride (CID 167971431) is 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride.

What is the SMILES notation for 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride?

The canonical SMILES for 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride is C#Cc1cc(CN2CCN(C(=O)c3ccnc4nc(C5CCOCC5)[nH]c34)[C@H](C)C2)cc(S(=O)(=O)F)c1.

What is the InChIKey of 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride?

The InChIKey is NDFASWKJEZMUEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-3-18-12-19(14-21(13-18)37(27,34)35)16-31-8-9-32(17(2)15-31)26(33)22-4-7-28-25-23(22)29-24(30-25)20-5-10-36-11-6-20/h1,4,7,12-14,17,20H,5-6,8-11,15-16H2,2H3,(H,28,29,30)/t17-/m1/s1.

What are the key properties of 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride?

3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride has a molecular weight of 525.61 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-5-[[(3R)-3-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-7-carbonyl]piperazin-1-yl]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 167971431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).