4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile

C20H15FN2O3 — CID 66799741

IUPAC4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H15FN2O3/c21-15-3-7-18(8-4-15)26-17-5-1-13(2-6-17)19-10-14(20(25)12-24)9-16(11-22)23-19/h1-10,20,24-25H,12H2/t20-/m1/s1
InChIKeyOZQKIFQKNMBKAN-HXUWFJFHSA-N
MW350.35 g/mol
LogP3.58
Rot. Bonds5

About 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile

4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile (PubChem CID 66799741) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile
PubChem CID66799741
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H15FN2O3/c21-15-3-7-18(8-4-15)26-17-5-1-13(2-6-17)19-10-14(20(25)12-24)9-16(11-22)23-19/h1-10,20,24-25H,12H2/t20-/m1/s1
InChIKeyOZQKIFQKNMBKAN-HXUWFJFHSA-N
XLogP3.58
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile (CID 66799741) is 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile is N#Cc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile?
The InChIKey is OZQKIFQKNMBKAN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H15FN2O3/c21-15-3-7-18(8-4-15)26-17-5-1-13(2-6-17)19-10-14(20(25)12-24)9-16(11-22)23-19/h1-10,20,24-25H,12H2/t20-/m1/s1.
What are the key properties of 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile?
4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile has a molecular weight of 350.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66799741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).