3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide

C22H24FN7O2S2 — CID 177049350

About 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide

3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide (PubChem CID 177049350) has the molecular formula C22H24FN7O2S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide
• PubChem CID: 177049350
• Molecular Formula: C22H24FN7O2S2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide
• SMILES: N#CC1(c2nnc(-c3cnc4c(C5CCNCC5)cc(S(=O)(=O)NC5(CF)CC5)cn34)s2)CC1
• InChI: InChI=1S/C22H24FN7O2S2/c23-12-22(5-6-22)29-34(31,32)15-9-16(14-1-7-25-8-2-14)18-26-10-17(30(18)11-15)19-27-28-20(33-19)21(13-24)3-4-21/h9-11,14,25,29H,1-8,12H2
• InChIKey: VIXJBYTVDUGGDD-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 125.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide?

The IUPAC name of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide (CID 177049350) is 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide.

What is the SMILES notation for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide?

The canonical SMILES for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide is N#CC1(c2nnc(-c3cnc4c(C5CCNCC5)cc(S(=O)(=O)NC5(CF)CC5)cn34)s2)CC1.

What is the InChIKey of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide?

The InChIKey is VIXJBYTVDUGGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S2/c23-12-22(5-6-22)29-34(31,32)15-9-16(14-1-7-25-8-2-14)18-26-10-17(30(18)11-15)19-27-28-20(33-19)21(13-24)3-4-21/h9-11,14,25,29H,1-8,12H2.

What are the key properties of 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide?

3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide has a molecular weight of 501.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-8-piperidin-4-ylimidazo[1,2-a]pyridine-6-sulfonamide is sourced from PubChem (CID 177049350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).