1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

C36H36F4N8O2 — CID 159329739

IUPAC1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)nn3)C2)nn1
InChIInChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-4-25(41-17-29)13-31(49)15-27-6-10-33(45-43-27)23-2-1-3-24(12-23)34-11-7-28(44-46-34)16-32(50)14-26-5-9-30(18-42-26)48-21-36(39,40)22-48/h4-11,17-18,23-24H,1-3,12-16,19-22H2/t23-,24-/m0/s1
InChIKeyLEVBXVDFTJNGOG-ZEQRLZLVSA-N
MW688.73 g/mol
LogP5.12
Rot. Bonds12

About 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 159329739) has the molecular formula C36H36F4N8O2 and a molecular weight of 688.73 g/mol. Its IUPAC name is 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID159329739
Molecular FormulaC36H36F4N8O2
Molecular Weight688.73 g/mol
Exact Mass688.29
IUPAC Name1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)nn3)C2)nn1
InChIInChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-4-25(41-17-29)13-31(49)15-27-6-10-33(45-43-27)23-2-1-3-24(12-23)34-11-7-28(44-46-34)16-32(50)14-26-5-9-30(18-42-26)48-21-36(39,40)22-48/h4-11,17-18,23-24H,1-3,12-16,19-22H2/t23-,24-/m0/s1
InChIKeyLEVBXVDFTJNGOG-ZEQRLZLVSA-N
XLogP5.12
TPSA117.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one with MolForge

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Related Compounds

1-(5-Fluoro-2-pyridinyl)-4-[6-[3-[6-[4-(5-fluoro-2-pyridinyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
CID 123394818
2-[5-(3,3-difluoroazetidin-1-yl)pyridin-2-yl]-N-[6-[(1S,3S)-3-[6-[[2-[5-(3,3-difluoroazetidin-1-yl)pyridin-2-yl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
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1-(5-fluoro-2-pyridinyl)-4-[6-[(1S,3S)-3-[6-[4-(5-fluoro-2-pyridinyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
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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
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1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3R)-3-[6-[3-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 149126521
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
2-(2-Methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
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1-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
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1-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
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1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 160574801
1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-(2-oxopropyl)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 162170632

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 159329739) is 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is O=C(Cc1ccc(N2CC(F)(F)C2)cn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)nn3)C2)nn1.
What is the InChIKey of 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is LEVBXVDFTJNGOG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-4-25(41-17-29)13-31(49)15-27-6-10-33(45-43-27)23-2-1-3-24(12-23)34-11-7-28(44-46-34)16-32(50)14-26-5-9-30(18-42-26)48-21-36(39,40)22-48/h4-11,17-18,23-24H,1-3,12-16,19-22H2/t23-,24-/m0/s1.
What are the key properties of 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one has a molecular weight of 688.73 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 159329739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).