(1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine

C26H25F2N5O — CID 159520499

About (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine

(1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (PubChem CID 159520499) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine.

Molecular Properties

• Compound Name: (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• PubChem CID: 159520499
• Molecular Formula: C26H25F2N5O
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• SMILES: COc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@@H]4CC(C)=C[C@H](N)C4)n3n2)c(F)c1
• InChI: InChI=1S/C26H25F2N5O/c1-15-7-16(9-18(29)8-15)21-5-6-30-13-17(21)10-25-31-14-19-3-4-24(32-33(19)25)26-22(27)11-20(34-2)12-23(26)28/h3-6,8,11-14,16,18H,7,9-10,29H2,1-2H3/t16-,18+/m1/s1
• InChIKey: MBSVMCIZGJDXOQ-AEFFLSMTSA-N
• XLogP: 4.82
• TPSA: 78.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The IUPAC name of (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (CID 159520499) is (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine.

What is the SMILES notation for (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The canonical SMILES for (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is COc1cc(F)c(-c2ccc3cnc(Cc4cnccc4[C@@H]4CC(C)=C[C@H](N)C4)n3n2)c(F)c1.

What is the InChIKey of (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

The InChIKey is MBSVMCIZGJDXOQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-15-7-16(9-18(29)8-15)21-5-6-30-13-17(21)10-25-31-14-19-3-4-24(32-33(19)25)26-22(27)11-20(34-2)12-23(26)28/h3-6,8,11-14,16,18H,7,9-10,29H2,1-2H3/t16-,18+/m1/s1.

What are the key properties of (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine?

(1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine has a molecular weight of 461.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-5-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 159520499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).