N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide

C20H23F2N3O3 — CID 158855501

IUPACN-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
SMILESCc1ccc(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2ccncc2)c1F
InChIInChI=1S/C20H23F2N3O3/c1-13-5-6-15(21)19(18(13)22)28-12-17(26)16(4-2-3-9-23)25-20(27)14-7-10-24-11-8-14/h5-8,10-11,16H,2-4,9,12,23H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyVEMXHSUYLGRWGU-INIZCTEOSA-N
MW391.42 g/mol
LogP2.54
Rot. Bonds10

About N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide

N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide (PubChem CID 158855501) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
PubChem CID158855501
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC NameN-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
SMILESCc1ccc(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2ccncc2)c1F
InChIInChI=1S/C20H23F2N3O3/c1-13-5-6-15(21)19(18(13)22)28-12-17(26)16(4-2-3-9-23)25-20(27)14-7-10-24-11-8-14/h5-8,10-11,16H,2-4,9,12,23H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyVEMXHSUYLGRWGU-INIZCTEOSA-N
XLogP2.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide (CID 158855501) is N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide is Cc1ccc(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2ccncc2)c1F.
What is the InChIKey of N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide?
The InChIKey is VEMXHSUYLGRWGU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-13-5-6-15(21)19(18(13)22)28-12-17(26)16(4-2-3-9-23)25-20(27)14-7-10-24-11-8-14/h5-8,10-11,16H,2-4,9,12,23H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide?
N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 2.54, 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-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 158855501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).