3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

C31H33F2N7O3 — CID 159401521

About 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 159401521) has the molecular formula C31H33F2N7O3 and a molecular weight of 589.65 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• PubChem CID: 159401521
• Molecular Formula: C31H33F2N7O3
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.26
• IUPAC Name: 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• SMILES: C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
• InChI: InChI=1S/C31H33F2N7O3/c1-19-16-39(17-26(35)31(19)42-9-2-7-34)28-5-8-36-14-20(28)11-29-37-15-21-3-4-27(38-40(21)29)30-24(32)12-23(13-25(30)33)43-22-6-10-41-18-22/h3-5,8,12-15,19,22,26,31H,2,6,9-11,16-18,35H2,1H3/t19-,22?,26+,31-/m0/s1
• InChIKey: LNKACUGTDFJOPV-WJOOYWNVSA-N
• XLogP: 3.91
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 159401521) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

What is the SMILES notation for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The canonical SMILES for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(OC5CCOC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.

What is the InChIKey of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The InChIKey is LNKACUGTDFJOPV-WJOOYWNVSA-N. The full InChI is InChI=1S/C31H33F2N7O3/c1-19-16-39(17-26(35)31(19)42-9-2-7-34)28-5-8-36-14-20(28)11-29-37-15-21-3-4-27(38-40(21)29)30-24(32)12-23(13-25(30)33)43-22-6-10-41-18-22/h3-5,8,12-15,19,22,26,31H,2,6,9-11,16-18,35H2,1H3/t19-,22?,26+,31-/m0/s1.

What are the key properties of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 589.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxolan-3-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 159401521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).