benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate

C33H35FN6O2 — CID 156767364

About benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate

benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 156767364) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate
• PubChem CID: 156767364
• Molecular Formula: C33H35FN6O2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.28
• IUPAC Name: benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCC(N2CC=C(c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)C2)CC1
• InChI: InChI=1S/C33H35FN6O2/c34-27-9-4-8-25(20-27)29-10-5-16-39(29)32-12-11-31-35-21-30(40(31)36-32)26-13-17-38(22-26)28-14-18-37(19-15-28)33(41)42-23-24-6-2-1-3-7-24/h1-4,6-9,11-13,20-21,28-29H,5,10,14-19,22-23H2/t29-/m1/s1
• InChIKey: CBEGCTRFIVVATG-GDLZYMKVSA-N
• XLogP: 5.71
• TPSA: 66.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate (CID 156767364) is benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(N2CC=C(c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)C2)CC1.

What is the InChIKey of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate?

The InChIKey is CBEGCTRFIVVATG-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H35FN6O2/c34-27-9-4-8-25(20-27)29-10-5-16-39(29)32-12-11-31-35-21-30(40(31)36-32)26-13-17-38(22-26)28-14-18-37(19-15-28)33(41)42-23-24-6-2-1-3-7-24/h1-4,6-9,11-13,20-21,28-29H,5,10,14-19,22-23H2/t29-/m1/s1.

What are the key properties of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate?

benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156767364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).