5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

C22H27FN6O — CID 136626069

IUPAC5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILESCC1(C)CC(Nc2ccc(-c3cc(-c4cn[nH]c4)c(F)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C22H27FN6O/c1-21(2)9-14(10-22(3,4)29-21)26-20-6-5-18(27-28-20)16-7-15(13-11-24-25-12-13)17(23)8-19(16)30/h5-8,11-12,14,29-30H,9-10H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyLTPJSKMESOQDQS-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.10
Rot. Bonds4

About 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (PubChem CID 136626069) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
PubChem CID136626069
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILESCC1(C)CC(Nc2ccc(-c3cc(-c4cn[nH]c4)c(F)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C22H27FN6O/c1-21(2)9-14(10-22(3,4)29-21)26-20-6-5-18(27-28-20)16-7-15(13-11-24-25-12-13)17(23)8-19(16)30/h5-8,11-12,14,29-30H,9-10H2,1-4H3,(H,24,25)(H,26,28)
InChIKeyLTPJSKMESOQDQS-UHFFFAOYSA-N
XLogP4.10
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The IUPAC name of 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (CID 136626069) is 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is CC1(C)CC(Nc2ccc(-c3cc(-c4cn[nH]c4)c(F)cc3O)nn2)CC(C)(C)N1.
What is the InChIKey of 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The InChIKey is LTPJSKMESOQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-21(2)9-14(10-22(3,4)29-21)26-20-6-5-18(27-28-20)16-7-15(13-11-24-25-12-13)17(23)8-19(16)30/h5-8,11-12,14,29-30H,9-10H2,1-4H3,(H,24,25)(H,26,28).
What are the key properties of 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol has a molecular weight of 410.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 136626069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).