4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

C44H50F2N10O — CID 175906547

About 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175906547) has the molecular formula C44H50F2N10O and a molecular weight of 772.95 g/mol. Its IUPAC name is 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 175906547
• Molecular Formula: C44H50F2N10O
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.41
• IUPAC Name: 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: O=C1c2ccc(CN3CCC(N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)CC3)c(F)c2CN1C1CCCNC1
• InChI: InChI=1S/C44H50F2N10O/c45-32-6-1-5-30(25-32)38-9-4-18-54(38)42-14-13-40-48-27-39(56(40)50-42)37-8-2-10-41(49-37)53-23-21-52(22-24-53)33-15-19-51(20-16-33)28-31-11-12-35-36(43(31)46)29-55(44(35)57)34-7-3-17-47-26-34/h1-2,5-6,8,10-14,25,27,33-34,38,47H,3-4,7,9,15-24,26,28-29H2/t34?,38-/m1/s1
• InChIKey: NLGFITKFDDOWTR-CTHLUNGHSA-N
• XLogP: 5.91
• TPSA: 88.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175906547) is 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2ccc(CN3CCC(N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)CC3)c(F)c2CN1C1CCCNC1.

What is the InChIKey of 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?

The InChIKey is NLGFITKFDDOWTR-CTHLUNGHSA-N. The full InChI is InChI=1S/C44H50F2N10O/c45-32-6-1-5-30(25-32)38-9-4-18-54(38)42-14-13-40-48-27-39(56(40)50-42)37-8-2-10-41(49-37)53-23-21-52(22-24-53)33-15-19-51(20-16-33)28-31-11-12-35-36(43(31)46)29-55(44(35)57)34-7-3-17-47-26-34/h1-2,5-6,8,10-14,25,27,33-34,38,47H,3-4,7,9,15-24,26,28-29H2/t34?,38-/m1/s1.

What are the key properties of 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?

4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 772.95 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175906547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).