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

C36H38F2N8O2 — CID 147398515

IUPAC1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cccc(N5CC(F)C5)n4)nn3)C2)nn1)Cc1cccc(N2CC(F)C2)n1
InChIInChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)35-8-2-6-27(39-35)15-31(47)17-29-10-12-33(43-41-29)23-4-1-5-24(14-23)34-13-11-30(42-44-34)18-32(48)16-28-7-3-9-36(40-28)46-21-26(38)22-46/h2-3,6-13,23-26H,1,4-5,14-22H2/t23-,24-/m0/s1
InChIKeyDOGWZMDFKVPCQC-ZEQRLZLVSA-N
MW652.75 g/mol
LogP4.52
Rot. Bonds12

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

1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 147398515) has the molecular formula C36H38F2N8O2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID147398515
Molecular FormulaC36H38F2N8O2
Molecular Weight652.75 g/mol
Exact Mass652.31
IUPAC Name1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cccc(N5CC(F)C5)n4)nn3)C2)nn1)Cc1cccc(N2CC(F)C2)n1
InChIInChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)35-8-2-6-27(39-35)15-31(47)17-29-10-12-33(43-41-29)23-4-1-5-24(14-23)34-13-11-30(42-44-34)18-32(48)16-28-7-3-9-36(40-28)46-21-26(38)22-46/h2-3,6-13,23-26H,1,4-5,14-22H2/t23-,24-/m0/s1
InChIKeyDOGWZMDFKVPCQC-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-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(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-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 147398515) is 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(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-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is O=C(Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cccc(N5CC(F)C5)n4)nn3)C2)nn1)Cc1cccc(N2CC(F)C2)n1.
What is the InChIKey of 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is DOGWZMDFKVPCQC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38F2N8O2/c37-25-19-45(20-25)35-8-2-6-27(39-35)15-31(47)17-29-10-12-33(43-41-29)23-4-1-5-24(14-23)34-13-11-30(42-44-34)18-32(48)16-28-7-3-9-36(40-28)46-21-26(38)22-46/h2-3,6-13,23-26H,1,4-5,14-22H2/t23-,24-/m0/s1.
What are the key properties of 1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(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-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 147398515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).