5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol

C16H18ClFN4O — CID 155284824

IUPAC5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILESCN1CCC[C@H](Nc2ccc(-c3c(O)cc(Cl)cc3F)nn2)C1
InChIInChI=1S/C16H18ClFN4O/c1-22-6-2-3-11(9-22)19-15-5-4-13(20-21-15)16-12(18)7-10(17)8-14(16)23/h4-5,7-8,11,23H,2-3,6,9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyZJUWOZAGNHKEAL-NSHDSACASA-N
MW336.80 g/mol
LogP3.15
Rot. Bonds3

About 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol

5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol (PubChem CID 155284824) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
PubChem CID155284824
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILESCN1CCC[C@H](Nc2ccc(-c3c(O)cc(Cl)cc3F)nn2)C1
InChIInChI=1S/C16H18ClFN4O/c1-22-6-2-3-11(9-22)19-15-5-4-13(20-21-15)16-12(18)7-10(17)8-14(16)23/h4-5,7-8,11,23H,2-3,6,9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyZJUWOZAGNHKEAL-NSHDSACASA-N
XLogP3.15
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol?
The IUPAC name of 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol (CID 155284824) is 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol is CN1CCC[C@H](Nc2ccc(-c3c(O)cc(Cl)cc3F)nn2)C1.
What is the InChIKey of 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol?
The InChIKey is ZJUWOZAGNHKEAL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-22-6-2-3-11(9-22)19-15-5-4-13(20-21-15)16-12(18)7-10(17)8-14(16)23/h4-5,7-8,11,23H,2-3,6,9H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol?
5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol has a molecular weight of 336.80 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-[6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 155284824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).