2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol

C18H22F2N4O — CID 170381735

IUPAC2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
SMILESCCN1CCC[C@@H](Nc2cc(F)c(-c3c(C)cc(F)cc3O)nn2)C1
InChIInChI=1S/C18H22F2N4O/c1-3-24-6-4-5-13(10-24)21-16-9-14(20)18(23-22-16)17-11(2)7-12(19)8-15(17)25/h7-9,13,25H,3-6,10H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCUBCGUSLPASBJG-CYBMUJFWSA-N
MW348.40 g/mol
LogP3.33
Rot. Bonds4

About 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol

2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol (PubChem CID 170381735) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
PubChem CID170381735
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
SMILESCCN1CCC[C@@H](Nc2cc(F)c(-c3c(C)cc(F)cc3O)nn2)C1
InChIInChI=1S/C18H22F2N4O/c1-3-24-6-4-5-13(10-24)21-16-9-14(20)18(23-22-16)17-11(2)7-12(19)8-15(17)25/h7-9,13,25H,3-6,10H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCUBCGUSLPASBJG-CYBMUJFWSA-N
XLogP3.33
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol?
The IUPAC name of 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol (CID 170381735) is 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol.
What is the SMILES notation for 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol?
The canonical SMILES for 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol is CCN1CCC[C@@H](Nc2cc(F)c(-c3c(C)cc(F)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol?
The InChIKey is CUBCGUSLPASBJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-3-24-6-4-5-13(10-24)21-16-9-14(20)18(23-22-16)17-11(2)7-12(19)8-15(17)25/h7-9,13,25H,3-6,10H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol?
2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol has a molecular weight of 348.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol is sourced from PubChem (CID 170381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).