2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile

C33H23F3N4O — CID 142408431

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
SMILESCC(C)Oc1cncc(-c2ccc(C#N)c(F)c2)c1.N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C18H10F2N2.C15H13FN2O/c19-17-5-3-12(4-6-17)15-7-16(11-22-10-15)13-1-2-14(9-21)18(20)8-13;1-10(2)19-14-5-13(8-18-9-14)11-3-4-12(7-17)15(16)6-11/h1-8,10-11H;3-6,8-10H,1-2H3
InChIKeyBXWTXAPYGJOVLG-UHFFFAOYSA-N
MW548.57 g/mol
LogP8.11
Rot. Bonds5

About 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile

2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile (PubChem CID 142408431) has the molecular formula C33H23F3N4O and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
PubChem CID142408431
Molecular FormulaC33H23F3N4O
Molecular Weight548.57 g/mol
Exact Mass548.18
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
SMILESCC(C)Oc1cncc(-c2ccc(C#N)c(F)c2)c1.N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C18H10F2N2.C15H13FN2O/c19-17-5-3-12(4-6-17)15-7-16(11-22-10-15)13-1-2-14(9-21)18(20)8-13;1-10(2)19-14-5-13(8-18-9-14)11-3-4-12(7-17)15(16)6-11/h1-8,10-11H;3-6,8-10H,1-2H3
InChIKeyBXWTXAPYGJOVLG-UHFFFAOYSA-N
XLogP8.11
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]benzonitrile
CID 20744801
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
5-(Benzyloxy)-3,3'-bipyridine
CID 42628229
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
4-[5-((R)-Pyrrolidin-3-yloxy)-pyridin-3-yl]-benzonitrile
CID 44266526
3-Methyl-7-(5-phenylmethoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71455358
3-Methyl-7-(5-phenoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71457135
2-[[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 122182084
3-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024910
2-Fluoro-4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127024911
4-[2-(4-Methylphenyl)-5-(piperidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
CID 127026686

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile (CID 142408431) is 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile is CC(C)Oc1cncc(-c2ccc(C#N)c(F)c2)c1.N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile?
The InChIKey is BXWTXAPYGJOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N2.C15H13FN2O/c19-17-5-3-12(4-6-17)15-7-16(11-22-10-15)13-1-2-14(9-21)18(20)8-13;1-10(2)19-14-5-13(8-18-9-14)11-3-4-12(7-17)15(16)6-11/h1-8,10-11H;3-6,8-10H,1-2H3.
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile?
2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile has a molecular weight of 548.57 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile is sourced from PubChem (CID 142408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).