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

C22H25FN8O — CID 156699057

IUPAC4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-5-16(23)14(6-19(15)32)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25)
InChIKeyBXVHKSKPRQEOKB-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.60
Rot. Bonds3

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

4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (PubChem CID 156699057) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
PubChem CID156699057
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
SMILESCC1(C)CC(n2nnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-5-16(23)14(6-19(15)32)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25)
InChIKeyBXVHKSKPRQEOKB-UHFFFAOYSA-N
XLogP3.60
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
Votoplam
CID 147894286
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
Nvs-SM2
CID 136598218
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-fluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155566881
2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 139536980
5-(4-Methoxy-1,3,5-triazin-2-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol
CID 156310380
2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,3,4-thiadiazol-2-yl)phenol
CID 156699087

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The IUPAC name of 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol (CID 156699057) is 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The canonical SMILES for 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is CC1(C)CC(n2nnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4O)nnc32)CC(C)(C)N1.
What is the InChIKey of 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
The InChIKey is BXVHKSKPRQEOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-21(2)8-13(9-22(3,4)29-21)31-20-18(27-30-31)7-17(26-28-20)15-5-16(23)14(6-19(15)32)12-10-24-25-11-12/h5-7,10-11,13,29,32H,8-9H2,1-4H3,(H,24,25).
What are the key properties of 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol?
4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol has a molecular weight of 436.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(1H-pyrazol-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 156699057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).