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

C26H26F3N7O2 — CID 90252217

About (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 90252217) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• PubChem CID: 90252217
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• SMILES: C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)COC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C26H26F3N7O2/c1-14-10-35(11-19(30)24(14)37)22-4-5-31-9-21(22)33-25-32-8-16-2-3-20(34-36(16)25)23-17(27)6-15(7-18(23)28)26(29)12-38-13-26/h2-9,14,19,24,37H,10-13,30H2,1H3,(H,32,33)/t14-,19+,24+/m0/s1
• InChIKey: NHRTVFXJVIKOHP-HGDLERNZSA-N
• XLogP: 3.15
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 90252217) is (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)COC5)cc4F)nn23)C[C@@H](N)[C@@H]1O.

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

The InChIKey is NHRTVFXJVIKOHP-HGDLERNZSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-14-10-35(11-19(30)24(14)37)22-4-5-31-9-21(22)33-25-32-8-16-2-3-20(34-36(16)25)23-17(27)6-15(7-18(23)28)26(29)12-38-13-26/h2-9,14,19,24,37H,10-13,30H2,1H3,(H,32,33)/t14-,19+,24+/m0/s1.

What are the key properties of (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)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-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 525.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 90252217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).