[(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate

C27H31FN6O4 — CID 66684692

About [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 66684692) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• PubChem CID: 66684692
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1
• InChI: InChI=1S/C27H31FN6O4/c1-17(38-18(2)35)27(37)32-13-10-21(11-14-32)30-26(36)23-16-29-24-8-9-25(31-34(23)24)33-12-4-7-22(33)19-5-3-6-20(28)15-19/h3,5-6,8-9,15-17,21-22H,4,7,10-14H2,1-2H3,(H,30,36)/t17-,22+/m0/s1
• InChIKey: FOJNWPJGUBEDRL-HTAPYJJXSA-N
• XLogP: 2.88
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 66684692) is [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)CC1.

What is the InChIKey of [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The InChIKey is FOJNWPJGUBEDRL-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-17(38-18(2)35)27(37)32-13-10-21(11-14-32)30-26(36)23-16-29-24-8-9-25(31-34(23)24)33-12-4-7-22(33)19-5-3-6-20(28)15-19/h3,5-6,8-9,15-17,21-22H,4,7,10-14H2,1-2H3,(H,30,36)/t17-,22+/m0/s1.

What are the key properties of [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

[(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 522.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 66684692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).