2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine

C71H54F2N8O5S — CID 162122074

IUPAC2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine
SMILESC#Cc1cccc(-c2ncccc2OC(c2cccnc2)c2cccnc2)c1.CS(=O)(=O)c1ccc(-c2ccccc2OC(c2cccnc2)c2cccnc2)cc1.Cc1cc(F)c(F)cc1-c1ncccc1OC(c1cccnc1)c1cccnc1
InChIInChI=1S/C24H17N3O.C24H20N2O3S.C23H17F2N3O/c1-2-18-7-3-8-19(15-18)23-22(11-6-14-27-23)28-24(20-9-4-12-25-16-20)21-10-5-13-26-17-21;1-30(27,28)21-12-10-18(11-13-21)22-8-2-3-9-23(22)29-24(19-6-4-14-25-16-19)20-7-5-15-26-17-20;1-15-11-19(24)20(25)12-18(15)22-21(7-4-10-28-22)29-23(16-5-2-8-26-13-16)17-6-3-9-27-14-17/h1,3-17,24H;2-17,24H,1H3;2-14,23H,1H3
InChIKeyZHNUZYKNZWQVGQ-UHFFFAOYSA-N
MW1169.33 g/mol
LogP14.70
Rot. Bonds16

About 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine

2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine (PubChem CID 162122074) has the molecular formula C71H54F2N8O5S and a molecular weight of 1169.33 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine.

Molecular Properties

Compound Name2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine
PubChem CID162122074
Molecular FormulaC71H54F2N8O5S
Molecular Weight1169.33 g/mol
Exact Mass1168.39
IUPAC Name2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine
SMILESC#Cc1cccc(-c2ncccc2OC(c2cccnc2)c2cccnc2)c1.CS(=O)(=O)c1ccc(-c2ccccc2OC(c2cccnc2)c2cccnc2)cc1.Cc1cc(F)c(F)cc1-c1ncccc1OC(c1cccnc1)c1cccnc1
InChIInChI=1S/C24H17N3O.C24H20N2O3S.C23H17F2N3O/c1-2-18-7-3-8-19(15-18)23-22(11-6-14-27-23)28-24(20-9-4-12-25-16-20)21-10-5-13-26-17-21;1-30(27,28)21-12-10-18(11-13-21)22-8-2-3-9-23(22)29-24(19-6-4-14-25-16-19)20-7-5-15-26-17-20;1-15-11-19(24)20(25)12-18(15)22-21(7-4-10-28-22)29-23(16-5-2-8-26-13-16)17-6-3-9-27-14-17/h1,3-17,24H;2-17,24H,1H3;2-14,23H,1H3
InChIKeyZHNUZYKNZWQVGQ-UHFFFAOYSA-N
XLogP14.70
TPSA164.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.33
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Butoxy-5-propan-2-ylpyridine;2-(2,2-difluoroethoxy)-5-propan-2-ylpyridine;3-(difluoromethoxy)-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;2-ethoxy-5-propan-2-ylpyridine;3-ethoxy-5-propan-2-ylpyridine;3-fluoro-2-methoxy-5-propan-2-ylpyridine;3-fluoro-5-propan-2-ylpyridine;2-(3-fluoro-5-propan-2-yl-2-pyridinyl)propan-2-ol;3-methoxy-5-propan-2-ylpyridine;(3-methoxy-5-propan-2-yl-2-pyridinyl)methanol;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;(5-propan-2-yl-2-pyridinyl)methanol;(5-propan-2-yl-3-pyridinyl)methanol;2-[(5-propan-2-yl-3-pyridinyl)oxy]ethanol;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol;2-(5-propan-2-yl-3-pyridinyl)propan-2-ol;3-propan-2-yl-5-(2,2,2-trifluoroethoxy)pyridine;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(3,3,3-trifluoropropoxy)pyridine
CID 158982707
3-(Dipyridin-3-ylmethoxy)-2-(4-methylsulfonylphenyl)pyridine
CID 24760483
1-Methyl-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;3-methylsulfonyl-5-propan-2-ylpyridine;propane;3-propan-2-yl-5-propan-2-yloxypyridine
CID 159211258

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine?
The IUPAC name of 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine (CID 162122074) is 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine.
What is the SMILES notation for 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine?
The canonical SMILES for 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine is C#Cc1cccc(-c2ncccc2OC(c2cccnc2)c2cccnc2)c1.CS(=O)(=O)c1ccc(-c2ccccc2OC(c2cccnc2)c2cccnc2)cc1.Cc1cc(F)c(F)cc1-c1ncccc1OC(c1cccnc1)c1cccnc1.
What is the InChIKey of 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine?
The InChIKey is ZHNUZYKNZWQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O.C24H20N2O3S.C23H17F2N3O/c1-2-18-7-3-8-19(15-18)23-22(11-6-14-27-23)28-24(20-9-4-12-25-16-20)21-10-5-13-26-17-21;1-30(27,28)21-12-10-18(11-13-21)22-8-2-3-9-23(22)29-24(19-6-4-14-25-16-19)20-7-5-15-26-17-20;1-15-11-19(24)20(25)12-18(15)22-21(7-4-10-28-22)29-23(16-5-2-8-26-13-16)17-6-3-9-27-14-17/h1,3-17,24H;2-17,24H,1H3;2-14,23H,1H3.
What are the key properties of 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine?
2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine has a molecular weight of 1169.33 g/mol, XLogP of 14.70, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-methylphenyl)-3-(dipyridin-3-ylmethoxy)pyridine;3-(dipyridin-3-ylmethoxy)-2-(3-ethynylphenyl)pyridine;3-[[2-(4-methylsulfonylphenyl)phenoxy]-pyridin-3-ylmethyl]pyridine is sourced from PubChem (CID 162122074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).