4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

C33H34F2N8O2 — CID 146719853

About 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (PubChem CID 146719853) has the molecular formula C33H34F2N8O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
• PubChem CID: 146719853
• Molecular Formula: C33H34F2N8O2
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.28
• IUPAC Name: 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
• SMILES: C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
• InChI: InChI=1S/C33H34F2N8O2/c1-21-18-42(19-27(38)32(21)45-10-2-8-36)29-5-9-39-16-22(29)13-30-40-17-24-3-4-28(41-43(24)30)31-25(34)14-23(15-26(31)35)33(20-37)6-11-44-12-7-33/h3-5,9,14-17,21,27,32H,2,6-7,10-13,18-19,38H2,1H3/t21-,27+,32-/m0/s1
• InChIKey: RERRVGHUBZXNRB-FHPYZCOJSA-N
• XLogP: 4.31
• TPSA: 138.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The IUPAC name of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (CID 146719853) is 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is C[C@H]1CN(c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.

What is the InChIKey of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The InChIKey is RERRVGHUBZXNRB-FHPYZCOJSA-N. The full InChI is InChI=1S/C33H34F2N8O2/c1-21-18-42(19-27(38)32(21)45-10-2-8-36)29-5-9-39-16-22(29)13-30-40-17-24-3-4-28(41-43(24)30)31-25(34)14-23(15-26(31)35)33(20-37)6-11-44-12-7-33/h3-5,9,14-17,21,27,32H,2,6-7,10-13,18-19,38H2,1H3/t21-,27+,32-/m0/s1.

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

4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile has a molecular weight of 612.69 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]methyl]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is sourced from PubChem (CID 146719853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).