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

C22H14F4N6O — CID 53497480

IUPAC4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H14F4N6O/c23-17-6-7-18(19(24)9-17)21(33,12-32-13-29-30-31-32)22(25,26)20-8-5-16(11-28-20)15-3-1-14(10-27)2-4-15/h1-9,11,13,33H,12H2
InChIKeyHKIZMJLDZKXRKA-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.56
Rot. Bonds6

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

4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile (PubChem CID 53497480) has the molecular formula C22H14F4N6O and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile
PubChem CID53497480
Molecular FormulaC22H14F4N6O
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H14F4N6O/c23-17-6-7-18(19(24)9-17)21(33,12-32-13-29-30-31-32)22(25,26)20-8-5-16(11-28-20)15-3-1-14(10-27)2-4-15/h1-9,11,13,33H,12H2
InChIKeyHKIZMJLDZKXRKA-UHFFFAOYSA-N
XLogP3.56
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]benzonitrile?
The IUPAC name of 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile (CID 53497480) is 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile?
The InChIKey is HKIZMJLDZKXRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N6O/c23-17-6-7-18(19(24)9-17)21(33,12-32-13-29-30-31-32)22(25,26)20-8-5-16(11-28-20)15-3-1-14(10-27)2-4-15/h1-9,11,13,33H,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]benzonitrile?
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]benzonitrile has a molecular weight of 454.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]benzonitrile is sourced from PubChem (CID 53497480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).