N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

C22H20FN3O4 — CID 56643901

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H20FN3O4/c1-13(27)20(21(24)28)26-22(29)19-4-2-3-18(25-19)14-5-9-16(10-6-14)30-17-11-7-15(23)8-12-17/h2-13,20,27H,1H3,(H2,24,28)(H,26,29)/t13?,20-/m0/s1
InChIKeyRKCCAOCGJCIIMY-JDOQCHFPSA-N
MW409.42 g/mol
LogP2.64
Rot. Bonds7

About N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 56643901) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID56643901
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H20FN3O4/c1-13(27)20(21(24)28)26-22(29)19-4-2-3-18(25-19)14-5-9-16(10-6-14)30-17-11-7-15(23)8-12-17/h2-13,20,27H,1H3,(H2,24,28)(H,26,29)/t13?,20-/m0/s1
InChIKeyRKCCAOCGJCIIMY-JDOQCHFPSA-N
XLogP2.64
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 56643901) is N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is CC(O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is RKCCAOCGJCIIMY-JDOQCHFPSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-13(27)20(21(24)28)26-22(29)19-4-2-3-18(25-19)14-5-9-16(10-6-14)30-17-11-7-15(23)8-12-17/h2-13,20,27H,1H3,(H2,24,28)(H,26,29)/t13?,20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56643901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).