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

C28H30F3N7O2 — CID 123503016

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

3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 123503016) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• PubChem CID: 123503016
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
• SMILES: CC1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)CC(N)C1O
• InChI: InChI=1S/C28H30F3N7O2/c1-16-14-37(15-21(32)26(16)39)24-4-7-33-13-23(24)35-27-34-12-18-2-3-22(36-38(18)27)25-19(29)10-17(11-20(25)30)28(31)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,39H,5-6,8-9,14-15,32H2,1H3,(H,34,35)
• InChIKey: WTEHIPCEERJHPW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 123503016) is 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol.

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

The canonical SMILES for 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is CC1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)CC(N)C1O.

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

The InChIKey is WTEHIPCEERJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-16-14-37(15-21(32)26(16)39)24-4-7-33-13-23(24)35-27-34-12-18-2-3-22(36-38(18)27)25-19(29)10-17(11-20(25)30)28(31)5-8-40-9-6-28/h2-4,7,10-13,16,21,26,39H,5-6,8-9,14-15,32H2,1H3,(H,34,35).

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

3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 553.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 123503016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).