3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

C30H34F2N8O2 — CID 123825753

About 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 123825753) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• PubChem CID: 123825753
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
• SMILES: CC(C)OCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(OCCC#N)C(N)C4)n3n2)c(F)c1
• InChI: InChI=1S/C30H34F2N8O2/c1-18(2)42-17-20-11-22(31)28(23(32)12-20)25-6-5-21-13-36-30(40(21)38-25)37-26-14-35-9-7-27(26)39-15-19(3)29(24(34)16-39)41-10-4-8-33/h5-7,9,11-14,18-19,24,29H,4,10,15-17,34H2,1-3H3,(H,36,37)
• InChIKey: CMTBSYGLWAOXAJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?

The IUPAC name of 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 123825753) is 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

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

The canonical SMILES for 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is CC(C)OCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4CC(C)C(OCCC#N)C(N)C4)n3n2)c(F)c1.

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

The InChIKey is CMTBSYGLWAOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-18(2)42-17-20-11-22(31)28(23(32)12-20)25-6-5-21-13-36-30(40(21)38-25)37-26-14-35-9-7-27(26)39-15-19(3)29(24(34)16-39)41-10-4-8-33/h5-7,9,11-14,18-19,24,29H,4,10,15-17,34H2,1-3H3,(H,36,37).

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

3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 576.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 123825753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).