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

C28H27F2N5 — CID 158685637

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

(1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (PubChem CID 158685637) has the molecular formula C28H27F2N5 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• PubChem CID: 158685637
• Molecular Formula: C28H27F2N5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: (1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C1
• InChI: InChI=1S/C28H27F2N5/c1-16-8-19(10-21(31)9-16)23-6-7-32-14-20(23)13-27-33-15-22-4-5-26(34-35(22)27)28-24(29)11-18(12-25(28)30)17-2-3-17/h4-7,9,11-12,14-15,17,19,21H,2-3,8,10,13,31H2,1H3/t19-,21+/m1/s1
• InChIKey: IFRUWEDWITXTDJ-CTNGQTDRSA-N
• XLogP: 5.69
• TPSA: 69.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine (CID 158685637) is (1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)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-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C1.

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

The InChIKey is IFRUWEDWITXTDJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H27F2N5/c1-16-8-19(10-21(31)9-16)23-6-7-32-14-20(23)13-27-33-15-22-4-5-26(34-35(22)27)28-24(29)11-18(12-25(28)30)17-2-3-17/h4-7,9,11-12,14-15,17,19,21H,2-3,8,10,13,31H2,1H3/t19-,21+/m1/s1.

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

(1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine has a molecular weight of 471.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-5-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-3-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 158685637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).