1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

C36H38F2N8O2 — CID 149266981

IUPAC1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1cc(N2CC(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)C5)ccn4)nn3)C2)nn1
InChIInChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)31-8-10-39-29(13-31)17-33(47)15-27-4-6-35(43-41-27)23-2-1-3-24(12-23)36-7-5-28(42-44-36)16-34(48)18-30-14-32(9-11-40-30)46-21-26(38)22-46/h4-11,13-14,23-26H,1-3,12,15-22H2/t23-,24-/m0/s1
InChIKeyXQIHCTGXVAPDMI-ZEQRLZLVSA-N
MW652.75 g/mol
LogP4.52
Rot. Bonds12

About 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 149266981) has the molecular formula C36H38F2N8O2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID149266981
Molecular FormulaC36H38F2N8O2
Molecular Weight652.75 g/mol
Exact Mass652.31
IUPAC Name1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1cc(N2CC(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)C5)ccn4)nn3)C2)nn1
InChIInChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)31-8-10-39-29(13-31)17-33(47)15-27-4-6-35(43-41-27)23-2-1-3-24(12-23)36-7-5-28(42-44-36)16-34(48)18-30-14-32(9-11-40-30)46-21-26(38)22-46/h4-11,13-14,23-26H,1-3,12,15-22H2/t23-,24-/m0/s1
InChIKeyXQIHCTGXVAPDMI-ZEQRLZLVSA-N
XLogP4.52
TPSA117.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 149266981) is 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is O=C(Cc1cc(N2CC(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)C5)ccn4)nn3)C2)nn1.
What is the InChIKey of 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is XQIHCTGXVAPDMI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)31-8-10-39-29(13-31)17-33(47)15-27-4-6-35(43-41-27)23-2-1-3-24(12-23)36-7-5-28(42-44-36)16-34(48)18-30-14-32(9-11-40-30)46-21-26(38)22-46/h4-11,13-14,23-26H,1-3,12,15-22H2/t23-,24-/m0/s1.
What are the key properties of 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one has a molecular weight of 652.75 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 149266981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).