4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol

C30H31F2N5O2 — CID 159143721

About 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol

4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol (PubChem CID 159143721) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol.

Molecular Properties

• Compound Name: 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
• PubChem CID: 159143721
• Molecular Formula: C30H31F2N5O2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C1
• InChI: InChI=1S/C30H31F2N5O2/c1-18-10-19(12-22(33)11-18)24-4-7-34-16-20(24)13-28-35-17-23-2-3-27(36-37(23)28)29-25(31)14-21(15-26(29)32)30(38)5-8-39-9-6-30/h2-4,7,11,14-17,19,22,38H,5-6,8-10,12-13,33H2,1H3/t19-,22+/m1/s1
• InChIKey: KIKMVGCFJKHFLU-KNQAVFIVSA-N
• XLogP: 4.81
• TPSA: 98.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?

The IUPAC name of 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol (CID 159143721) is 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol.

What is the SMILES notation for 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?

The canonical SMILES for 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol is CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C1.

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

The InChIKey is KIKMVGCFJKHFLU-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-18-10-19(12-22(33)11-18)24-4-7-34-16-20(24)13-28-35-17-23-2-3-27(36-37(23)28)29-25(31)14-21(15-26(29)32)30(38)5-8-39-9-6-30/h2-4,7,11,14-17,19,22,38H,5-6,8-10,12-13,33H2,1H3/t19-,22+/m1/s1.

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

4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol has a molecular weight of 531.61 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol is sourced from PubChem (CID 159143721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).