4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile

C23H14BrF4N5O2 — CID 134524236

IUPAC4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3ncnc3Br)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C23H14BrF4N5O2/c24-21-31-13-32-33(21)12-22(34,18-7-3-15(25)9-19(18)26)23(27,28)20-8-6-17(11-30-20)35-16-4-1-14(10-29)2-5-16/h1-9,11,13,34H,12H2
InChIKeyIQORSUSUWXOFRA-UHFFFAOYSA-N
MW548.29 g/mol
LogP5.06
Rot. Bonds7

About 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile

4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 134524236) has the molecular formula C23H14BrF4N5O2 and a molecular weight of 548.29 g/mol. Its IUPAC name is 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
PubChem CID134524236
Molecular FormulaC23H14BrF4N5O2
Molecular Weight548.29 g/mol
Exact Mass547.03
IUPAC Name4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3ncnc3Br)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C23H14BrF4N5O2/c24-21-31-13-32-33(21)12-22(34,18-7-3-15(25)9-19(18)26)23(27,28)20-8-6-17(11-30-20)35-16-4-1-14(10-29)2-5-16/h1-9,11,13,34H,12H2
InChIKeyIQORSUSUWXOFRA-UHFFFAOYSA-N
XLogP5.06
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 134523884
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 123542030
4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
CID 145315236
deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
CID 159486155
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]pyridine-2-carbonitrile
CID 71138909
tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate
CID 139465321
3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile
CID 151733319
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157330326
4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile
CID 160749814
1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol
CID 71138716
1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138799
[1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone
CID 140849974

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile (CID 134524236) is 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3ncnc3Br)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile?
The InChIKey is IQORSUSUWXOFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF4N5O2/c24-21-31-13-32-33(21)12-22(34,18-7-3-15(25)9-19(18)26)23(27,28)20-8-6-17(11-30-20)35-16-4-1-14(10-29)2-5-16/h1-9,11,13,34H,12H2.
What are the key properties of 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile?
4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 548.29 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 134524236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).