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

C28H30F2N6O2 — CID 162170632

IUPAC1-[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
SMILESCC(=O)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)nn3)C2)nn1
InChIInChI=1S/C28H30F2N6O2/c1-18(37)11-22-6-9-26(34-32-22)19-3-2-4-20(12-19)27-10-7-23(33-35-27)14-25(38)13-21-5-8-24(15-31-21)36-16-28(29,30)17-36/h5-10,15,19-20H,2-4,11-14,16-17H2,1H3/t19-,20-/m0/s1
InChIKeyZNSVLRMWRSAKRH-PMACEKPBSA-N
MW520.58 g/mol
LogP4.04
Rot. Bonds9

About 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

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 (PubChem CID 162170632) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162170632
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name1-[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
SMILESCC(=O)Cc1ccc([C@H]2CCC[C@H](c3ccc(CC(=O)Cc4ccc(N5CC(F)(F)C5)cn4)nn3)C2)nn1
InChIInChI=1S/C28H30F2N6O2/c1-18(37)11-22-6-9-26(34-32-22)19-3-2-4-20(12-19)27-10-7-23(33-35-27)14-25(38)13-21-5-8-24(15-31-21)36-16-28(29,30)17-36/h5-10,15,19-20H,2-4,11-14,16-17H2,1H3/t19-,20-/m0/s1
InChIKeyZNSVLRMWRSAKRH-PMACEKPBSA-N
XLogP4.04
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)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-(2-oxopropyl)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is ZNSVLRMWRSAKRH-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-18(37)11-22-6-9-26(34-32-22)19-3-2-4-20(12-19)27-10-7-23(33-35-27)14-25(38)13-21-5-8-24(15-31-21)36-16-28(29,30)17-36/h5-10,15,19-20H,2-4,11-14,16-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 520.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-oxopropyl)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 162170632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).