5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide

C22H23F2N5O2 — CID 137255770

IUPAC5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O
InChIInChI=1S/C22H23F2N5O2/c1-29(2)22(31)16-12-14(5-7-20(16)30)18-6-8-21(28-27-18)26-11-9-15(23)13-19-17(24)4-3-10-25-19/h3-8,10,12,15,30H,9,11,13H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyXTAOWRUFWHSHCF-HNNXBMFYSA-N
MW427.46 g/mol
LogP3.47
Rot. Bonds8

About 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide

5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 137255770) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID137255770
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O
InChIInChI=1S/C22H23F2N5O2/c1-29(2)22(31)16-12-14(5-7-20(16)30)18-6-8-21(28-27-18)26-11-9-15(23)13-19-17(24)4-3-10-25-19/h3-8,10,12,15,30H,9,11,13H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyXTAOWRUFWHSHCF-HNNXBMFYSA-N
XLogP3.47
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide (CID 137255770) is 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)ccc1O.
What is the InChIKey of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is XTAOWRUFWHSHCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-29(2)22(31)16-12-14(5-7-20(16)30)18-6-8-21(28-27-18)26-11-9-15(23)13-19-17(24)4-3-10-25-19/h3-8,10,12,15,30H,9,11,13H2,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide?
5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 137255770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).