(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol

C26H29F2N7O3 — CID 76684171

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol

(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 76684171) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• PubChem CID: 76684171
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• SMILES: COCCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1
• InChI: InChI=1S/C26H29F2N7O3/c1-15-13-34(14-20(29)25(15)36)23-5-6-30-12-22(23)32-26-31-11-16-3-4-21(33-35(16)26)24-18(27)9-17(10-19(24)28)38-8-7-37-2/h3-6,9-12,15,20,25,36H,7-8,13-14,29H2,1-2H3,(H,31,32)/t15-,20+,25+/m0/s1
• InChIKey: BGKBNANCWCJGHB-YSANICFGSA-N
• XLogP: 2.98
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
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 (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 76684171) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

What is the SMILES notation for (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The canonical SMILES for (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is COCCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)n3n2)c(F)c1.

What is the InChIKey of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

The InChIKey is BGKBNANCWCJGHB-YSANICFGSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-15-13-34(14-20(29)25(15)36)23-5-6-30-12-22(23)32-26-31-11-16-3-4-21(33-35(16)26)24-18(27)9-17(10-19(24)28)38-8-7-37-2/h3-6,9-12,15,20,25,36H,7-8,13-14,29H2,1-2H3,(H,31,32)/t15-,20+,25+/m0/s1.

What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol?

(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 525.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 76684171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).