N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

C25H26FN3O3 — CID 118343436

IUPACN-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(=O)[C@H](CCCCN)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O3/c1-17(30)22(5-2-3-16-27)29-25(31)24-7-4-6-23(28-24)18-8-12-20(13-9-18)32-21-14-10-19(26)11-15-21/h4,6-15,22H,2-3,5,16,27H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyBLHPFFIXEYJXLL-QFIPXVFZSA-N
MW435.50 g/mol
LogP4.50
Rot. Bonds10

About N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide

N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (PubChem CID 118343436) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
PubChem CID118343436
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
SMILESCC(=O)[C@H](CCCCN)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O3/c1-17(30)22(5-2-3-16-27)29-25(31)24-7-4-6-23(28-24)18-8-12-20(13-9-18)32-21-14-10-19(26)11-15-21/h4,6-15,22H,2-3,5,16,27H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyBLHPFFIXEYJXLL-QFIPXVFZSA-N
XLogP4.50
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide (CID 118343436) is N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is CC(=O)[C@H](CCCCN)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is BLHPFFIXEYJXLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-17(30)22(5-2-3-16-27)29-25(31)24-7-4-6-23(28-24)18-8-12-20(13-9-18)32-21-14-10-19(26)11-15-21/h4,6-15,22H,2-3,5,16,27H2,1H3,(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide?
N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).