1-[[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]methyl]pyrrolidin-2-one

C30H30F2N6O — CID 162117540

About 1-[[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]methyl]pyrrolidin-2-one

1-[[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]methyl]pyrrolidin-2-one (PubChem CID 162117540) has the molecular formula C30H30F2N6O and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[[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]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[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]methyl]pyrrolidin-2-one
• PubChem CID: 162117540
• Molecular Formula: C30H30F2N6O
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[[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]methyl]pyrrolidin-2-one
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1
• InChI: InChI=1S/C30H30F2N6O/c1-18-9-20(13-22(33)10-18)24-6-7-34-15-21(24)14-28-35-16-23-4-5-27(36-38(23)28)30-25(31)11-19(12-26(30)32)17-37-8-2-3-29(37)39/h4-7,10-12,15-16,20,22H,2-3,8-9,13-14,17,33H2,1H3/t20-,22+/m1/s1
• InChIKey: ZGYUOZISSMOVJX-IRLDBZIGSA-N
• XLogP: 4.93
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.93
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 1-[[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]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[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]methyl]pyrrolidin-2-one (CID 162117540) is 1-[[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]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[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]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[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]methyl]pyrrolidin-2-one is CC1=C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1.

What is the InChIKey of 1-[[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]methyl]pyrrolidin-2-one?

The InChIKey is ZGYUOZISSMOVJX-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H30F2N6O/c1-18-9-20(13-22(33)10-18)24-6-7-34-15-21(24)14-28-35-16-23-4-5-27(36-38(23)28)30-25(31)11-19(12-26(30)32)17-37-8-2-3-29(37)39/h4-7,10-12,15-16,20,22H,2-3,8-9,13-14,17,33H2,1H3/t20-,22+/m1/s1.

What are the key properties of 1-[[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]methyl]pyrrolidin-2-one?

1-[[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]methyl]pyrrolidin-2-one has a molecular weight of 528.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]methyl]pyrrolidin-2-one is sourced from PubChem (CID 162117540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).