1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

C30H32F2N6O — CID 159594918

About 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one

1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (PubChem CID 159594918) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
• PubChem CID: 159594918
• Molecular Formula: C30H32F2N6O
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(CN5CCCC5=O)cc4F)nn23)C1
• InChI: InChI=1S/C30H32F2N6O/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/h4-7,11-12,15-16,18,20,22H,2-3,8-10,13-14,17,33H2,1H3/t18-,20+,22-/m0/s1
• InChIKey: MKSDEEMTZSKIAT-DWLFOUALSA-N
• XLogP: 5.01
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one (CID 159594918) is 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-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,3S,5S)-3-amino-5-methylcyclohexyl]-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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is C[C@@H]1C[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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?

The InChIKey is MKSDEEMTZSKIAT-DWLFOUALSA-N. The full InChI is InChI=1S/C30H32F2N6O/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/h4-7,11-12,15-16,18,20,22H,2-3,8-10,13-14,17,33H2,1H3/t18-,20+,22-/m0/s1.

What are the key properties of 1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one?

1-[[4-[7-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one has a molecular weight of 530.62 g/mol, XLogP of 5.01, 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,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 159594918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).