N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

C34H29F6N7O4S2 — CID 24758054

About N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 24758054) has the molecular formula C34H29F6N7O4S2 and a molecular weight of 777.77 g/mol. Its IUPAC name is N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 24758054
• Molecular Formula: C34H29F6N7O4S2
• Molecular Weight: 777.77 g/mol
• Exact Mass: 777.16
• IUPAC Name: N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
• SMILES: O=C(NC(c1ccc2nsnc2c1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H28F3N7O2S2.C2HF3O2/c33-32(34,35)29(21-6-9-26-27(14-21)40-46-39-26)38-31(43)28-15-22(19-45-28)25-17-37-42-18-23(16-36-30(25)42)20-4-7-24(8-5-20)44-13-12-41-10-2-1-3-11-41;3-2(4,5)1(6)7/h4-9,14-19,29H,1-3,10-13H2,(H,38,43);(H,6,7)
• InChIKey: DYMMPMPLHOAOEF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.77
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 24758054) is N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is O=C(NC(c1ccc2nsnc2c1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is DYMMPMPLHOAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2S2.C2HF3O2/c33-32(34,35)29(21-6-9-26-27(14-21)40-46-39-26)38-31(43)28-15-22(19-45-28)25-17-37-42-18-23(16-36-30(25)42)20-4-7-24(8-5-20)44-13-12-41-10-2-1-3-11-41;3-2(4,5)1(6)7/h4-9,14-19,29H,1-3,10-13H2,(H,38,43);(H,6,7).

What are the key properties of N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?

N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 777.77 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 24758054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).