4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile

C23H15F5N6OS — CID 71138929

IUPAC4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c(F)c1
InChIInChI=1S/C23H15F5N6OS/c24-16-3-5-18(20(26)8-16)22(35,12-34-13-31-32-33-34)23(27,28)21-6-4-17(10-30-21)36-11-15-2-1-14(9-29)7-19(15)25/h1-8,10,13,35H,11-12H2
InChIKeyMIANOIGCELJENJ-UHFFFAOYSA-N
MW518.47 g/mol
LogP4.33
Rot. Bonds8

About 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 71138929) has the molecular formula C23H15F5N6OS and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID71138929
Molecular FormulaC23H15F5N6OS
Molecular Weight518.47 g/mol
Exact Mass518.09
IUPAC Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c(F)c1
InChIInChI=1S/C23H15F5N6OS/c24-16-3-5-18(20(26)8-16)22(35,12-34-13-31-32-33-34)23(27,28)21-6-4-17(10-30-21)36-11-15-2-1-14(9-29)7-19(15)25/h1-8,10,13,35H,11-12H2
InChIKeyMIANOIGCELJENJ-UHFFFAOYSA-N
XLogP4.33
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile (CID 71138929) is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c(F)c1.
What is the InChIKey of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is MIANOIGCELJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N6OS/c24-16-3-5-18(20(26)8-16)22(35,12-34-13-31-32-33-34)23(27,28)21-6-4-17(10-30-21)36-11-15-2-1-14(9-29)7-19(15)25/h1-8,10,13,35H,11-12H2.
What are the key properties of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile?
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 518.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 71138929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).