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

C23H22FN3O3 — CID 56643904

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C23H22FN3O3/c1-14(2)21(22(25)28)27-23(29)20-5-3-4-19(26-20)15-6-10-17(11-7-15)30-18-12-8-16(24)9-13-18/h3-14,21H,1-2H3,(H2,25,28)(H,27,29)/t21-/m0/s1
InChIKeyKEFDHFKROSPIPH-NRFANRHFSA-N
MW407.45 g/mol
LogP3.92
Rot. Bonds7

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

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 56643904) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID56643904
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C23H22FN3O3/c1-14(2)21(22(25)28)27-23(29)20-5-3-4-19(26-20)15-6-10-17(11-7-15)30-18-12-8-16(24)9-13-18/h3-14,21H,1-2H3,(H2,25,28)(H,27,29)/t21-/m0/s1
InChIKeyKEFDHFKROSPIPH-NRFANRHFSA-N
XLogP3.92
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 56643904) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is KEFDHFKROSPIPH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14(2)21(22(25)28)27-23(29)20-5-3-4-19(26-20)15-6-10-17(11-7-15)30-18-12-8-16(24)9-13-18/h3-14,21H,1-2H3,(H2,25,28)(H,27,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56643904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).