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

C36H36F4N8O2 — CID 158406509

IUPAC1-[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
SMILESO=C(Cc1cc(N2CC(F)(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)nn3)C2)nn1
InChIInChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-10-41-27(13-29)17-31(49)15-25-4-6-33(45-43-25)23-2-1-3-24(12-23)34-7-5-26(44-46-34)16-32(50)18-28-14-30(9-11-42-28)48-21-36(39,40)22-48/h4-11,13-14,23-24H,1-3,12,15-22H2/t23-,24-/m0/s1
InChIKeyGYTOBSKFCSCTRB-ZEQRLZLVSA-N
MW688.73 g/mol
LogP5.12
Rot. Bonds12

About 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

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 (PubChem CID 158406509) has the molecular formula C36H36F4N8O2 and a molecular weight of 688.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158406509
Molecular FormulaC36H36F4N8O2
Molecular Weight688.73 g/mol
Exact Mass688.29
IUPAC Name1-[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
SMILESO=C(Cc1cc(N2CC(F)(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)nn3)C2)nn1
InChIInChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-10-41-27(13-29)17-31(49)15-25-4-6-33(45-43-25)23-2-1-3-24(12-23)34-7-5-26(44-46-34)16-32(50)18-28-14-30(9-11-42-28)48-21-36(39,40)22-48/h4-11,13-14,23-24H,1-3,12,15-22H2/t23-,24-/m0/s1
InChIKeyGYTOBSKFCSCTRB-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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158406509) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cc(N2CC(F)(F)C2)ccn1)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4cc(N5CC(F)(F)C5)ccn4)nn3)C2)nn1.
What is the InChIKey of 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?
The InChIKey is GYTOBSKFCSCTRB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36F4N8O2/c37-35(38)19-47(20-35)29-8-10-41-27(13-29)17-31(49)15-25-4-6-33(45-43-25)23-2-1-3-24(12-23)34-7-5-26(44-46-34)16-32(50)18-28-14-30(9-11-42-28)48-21-36(39,40)22-48/h4-11,13-14,23-24H,1-3,12,15-22H2/t23-,24-/m0/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 158406509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).