2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol

C40H20F9NOS — CID 134378006

IUPAC2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C40H20F9NOS/c1-20-3-8-36(50-19-20)25-15-34(45)38(35(46)16-25)40(48,49)51-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(9-10-52)11-21(22)2/h3,5,7-8,11-19,52H,1-2H3
InChIKeyBRFARBFBUDZBPB-UHFFFAOYSA-N
MW733.65 g/mol
LogP10.93
Rot. Bonds5

About 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol

2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol (PubChem CID 134378006) has the molecular formula C40H20F9NOS and a molecular weight of 733.65 g/mol. Its IUPAC name is 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol.

Molecular Properties

Compound Name2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol
PubChem CID134378006
Molecular FormulaC40H20F9NOS
Molecular Weight733.65 g/mol
Exact Mass733.11
IUPAC Name2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C40H20F9NOS/c1-20-3-8-36(50-19-20)25-15-34(45)38(35(46)16-25)40(48,49)51-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(9-10-52)11-21(22)2/h3,5,7-8,11-19,52H,1-2H3
InChIKeyBRFARBFBUDZBPB-UHFFFAOYSA-N
XLogP10.93
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.65
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol with MolForge

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Related Compounds

3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
CID 25129117
3-[3-(4-Methoxybenzyl)naphthalen-2-yl]pyridine
CID 25130848
4-[4-(6-Methoxynaphthalen-2-yl)benzyl]pyridine
CID 46901928
3-(6-Methoxynaphth-2-ylmethylene)anabaseine
CID 15982063
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
3-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]pyridine
CID 24896569
3-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120
3-(1-Fluoro-7-methoxynaphthalen-2-yl)pyridine
CID 71817944
3-(6-Propoxynaphthalen-2-yl)pyridine
CID 11601364
3-[7-Methoxy-3-[(4-methoxyphenyl)methyl]naphthalen-2-yl]pyridine
CID 25129121
3-[6-(4-Fluorophenyl)-2-methoxynaphthalen-1-yl]pyridine
CID 44446303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol?
The IUPAC name of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol (CID 134378006) is 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol.
What is the SMILES notation for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol?
The canonical SMILES for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(C#Cc6cc(F)c(C#CS)cc6C)c(F)cc5c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol?
The InChIKey is BRFARBFBUDZBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F9NOS/c1-20-3-8-36(50-19-20)25-15-34(45)38(35(46)16-25)40(48,49)51-27-5-7-28(32(43)18-27)24-12-26-17-31(42)29(39(47)37(26)33(44)14-24)6-4-22-13-30(41)23(9-10-52)11-21(22)2/h3,5,7-8,11-19,52H,1-2H3.
What are the key properties of 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol?
2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol has a molecular weight of 733.65 g/mol, XLogP of 10.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3,8-trifluoronaphthalen-2-yl]ethynyl]-2-fluoro-5-methylphenyl]ethynethiol is sourced from PubChem (CID 134378006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).