5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride

C26H29ClN8O — CID 156699173

IUPAC5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5ccnc6[nH]ccc56)cc4O)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C26H28N8O.ClH/c1-25(2)13-16(14-26(3,4)32-25)34-24-21(30-33-34)12-20(29-31-24)19-6-5-15(11-22(19)35)17-7-9-27-23-18(17)8-10-28-23;/h5-12,16,32,35H,13-14H2,1-4H3,(H,27,28);1H
InChIKeyPLJWSJSJIRUPAE-UHFFFAOYSA-N
MW505.03 g/mol
LogP5.04
Rot. Bonds3

About 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride

5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride (PubChem CID 156699173) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride.

Molecular Properties

Compound Name5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
PubChem CID156699173
Molecular FormulaC26H29ClN8O
Molecular Weight505.03 g/mol
Exact Mass504.22
IUPAC Name5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5ccnc6[nH]ccc56)cc4O)nnc32)CC(C)(C)N1.Cl
InChIInChI=1S/C26H28N8O.ClH/c1-25(2)13-16(14-26(3,4)32-25)34-24-21(30-33-34)12-20(29-31-24)19-6-5-15(11-22(19)35)17-7-9-27-23-18(17)8-10-28-23;/h5-12,16,32,35H,13-14H2,1-4H3,(H,27,28);1H
InChIKeyPLJWSJSJIRUPAE-UHFFFAOYSA-N
XLogP5.04
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.03
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?
The IUPAC name of 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride (CID 156699173) is 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride.
What is the SMILES notation for 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?
The canonical SMILES for 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride is CC1(C)CC(n2nnc3cc(-c4ccc(-c5ccnc6[nH]ccc56)cc4O)nnc32)CC(C)(C)N1.Cl.
What is the InChIKey of 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?
The InChIKey is PLJWSJSJIRUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O.ClH/c1-25(2)13-16(14-26(3,4)32-25)34-24-21(30-33-34)12-20(29-31-24)19-6-5-15(11-22(19)35)17-7-9-27-23-18(17)8-10-28-23;/h5-12,16,32,35H,13-14H2,1-4H3,(H,27,28);1H.
What are the key properties of 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride has a molecular weight of 505.03 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride is sourced from PubChem (CID 156699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).