2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine

C33H27N9O — CID 101387274

IUPAC2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccc(COCC(n4cccn4)(n4cccn4)n4cccn4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C33H27N9O/c1-3-14-34-29(8-1)31-22-28(23-32(39-31)30-9-2-4-15-35-30)27-12-10-26(11-13-27)24-43-25-33(40-19-5-16-36-40,41-20-6-17-37-41)42-21-7-18-38-42/h1-23H,24-25H2
InChIKeyCATBYBWSTBFYCI-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.39
Rot. Bonds10

About 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine

2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine (PubChem CID 101387274) has the molecular formula C33H27N9O and a molecular weight of 565.64 g/mol. Its IUPAC name is 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine.

Molecular Properties

Compound Name2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine
PubChem CID101387274
Molecular FormulaC33H27N9O
Molecular Weight565.64 g/mol
Exact Mass565.23
IUPAC Name2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccc(COCC(n4cccn4)(n4cccn4)n4cccn4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C33H27N9O/c1-3-14-34-29(8-1)31-22-28(23-32(39-31)30-9-2-4-15-35-30)27-12-10-26(11-13-27)24-43-25-33(40-19-5-16-36-40,41-20-6-17-37-41)42-21-7-18-38-42/h1-23H,24-25H2
InChIKeyCATBYBWSTBFYCI-UHFFFAOYSA-N
XLogP5.39
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(2-Methylpyrazol-3-yl)methyl]-2-(5-pyrimidin-5-yl-2-pyridinyl)morpholine
CID 118739858
Disilver;bis(2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine);ditetrafluoroborate
CID 139153435
2-(4-Fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 53550946
2-(4-Fluorophenyl)-4-[(5-pyridin-3-ylpyrazol-1-yl)methyl]morpholine
CID 56822820
2-[Phenyl-(4-pyridin-2-ylbutoxy)-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 58621442
(2R)-2-(4-fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 95158234
(2S)-2-(4-fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 95158235
(2R)-2-(4-fluorophenyl)-4-[(5-pyridin-3-ylpyrazol-1-yl)methyl]morpholine
CID 95567420
(2S)-2-(4-fluorophenyl)-4-[(5-pyridin-3-ylpyrazol-1-yl)methyl]morpholine
CID 95567421
1'-[4-[1,1-bis(pyrazolo[1,5-a]pyridin-2-yl)ethoxy]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 89763052
2-[2,2,2-Tri(pyrazol-1-yl)ethoxymethyl]pyridine
CID 102040658
2-[2,2,2-Tris(3-phenylpyrazol-1-yl)ethoxymethyl]pyridine
CID 102040659

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine?
The IUPAC name of 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine (CID 101387274) is 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine.
What is the SMILES notation for 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine?
The canonical SMILES for 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine is c1ccc(-c2cc(-c3ccc(COCC(n4cccn4)(n4cccn4)n4cccn4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine?
The InChIKey is CATBYBWSTBFYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N9O/c1-3-14-34-29(8-1)31-22-28(23-32(39-31)30-9-2-4-15-35-30)27-12-10-26(11-13-27)24-43-25-33(40-19-5-16-36-40,41-20-6-17-37-41)42-21-7-18-38-42/h1-23H,24-25H2.
What are the key properties of 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine?
2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine has a molecular weight of 565.64 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-yl-4-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]pyridine is sourced from PubChem (CID 101387274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).