1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol

C48H52N10O4S2 — CID 90389404

About 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol

1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol (PubChem CID 90389404) has the molecular formula C48H52N10O4S2 and a molecular weight of 897.10 g/mol. Its IUPAC name is 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol
• PubChem CID: 90389404
• Molecular Formula: C48H52N10O4S2
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.36
• IUPAC Name: 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol
• SMILES: C1C[C@@H](NC1)C(C2=CC3=CC=CC=C3S2)(C4=CN=C5N4N=C(C=C5)N6CCCC6C(C(C7CCCN7C8=NN9C(=NC=C9C([C@@H]1CCCN1)(C1=CC2=CC=CC=C2S1)O)C=C8)O)O)O
• InChI: InChI=1S/C48H52N10O4S2/c59-45(31-11-7-23-55(31)43-19-17-41-51-27-37(57(41)53-43)47(61,35-15-5-21-49-35)39-25-29-9-1-3-13-33(29)63-39)46(60)32-12-8-24-56(32)44-20-18-42-52-28-38(58(42)54-44)48(62,36-16-6-22-50-36)40-26-30-10-2-4-14-34(30)64-40/h1-4,9-10,13-14,17-20,25-28,31-32,35-36,45-46,49-50,59-62H,5-8,11-12,15-16,21-24H2/t31?,32?,35-,36+,45?,46?,47?,48?
• InChIKey: IGSPFUMFMJZCHD-HJXACFRZSA-N
• XLogP: 4.90
• TPSA: 228.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: 1520

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.10
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol?

The IUPAC name of 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol (CID 90389404) is 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol?

The canonical SMILES for 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol is C1C[C@@H](NC1)C(C2=CC3=CC=CC=C3S2)(C4=CN=C5N4N=C(C=C5)N6CCCC6C(C(C7CCCN7C8=NN9C(=NC=C9C([C@@H]1CCCN1)(C1=CC2=CC=CC=C2S1)O)C=C8)O)O)O.

What is the InChIKey of 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol?

The InChIKey is IGSPFUMFMJZCHD-HJXACFRZSA-N. The full InChI is InChI=1S/C48H52N10O4S2/c59-45(31-11-7-23-55(31)43-19-17-41-51-27-37(57(41)53-43)47(61,35-15-5-21-49-35)39-25-29-9-1-3-13-33(29)63-39)46(60)32-12-8-24-56(32)44-20-18-42-52-28-38(58(42)54-44)48(62,36-16-6-22-50-36)40-26-30-10-2-4-14-34(30)64-40/h1-4,9-10,13-14,17-20,25-28,31-32,35-36,45-46,49-50,59-62H,5-8,11-12,15-16,21-24H2/t31?,32?,35-,36+,45?,46?,47?,48?.

What are the key properties of 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol?

1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol has a molecular weight of 897.10 g/mol, XLogP of 4.90, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2S)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]-2-[1-[3-[1-benzothiophen-2-yl-hydroxy-[(2R)-pyrrolidin-2-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90389404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).