N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide

C19H20BrF2N3O3 — CID 134347945

IUPACN-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)c1cccnc1Br)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C19H20BrF2N3O3/c20-18-12(5-4-10-24-18)19(27)25-15(8-1-2-9-23)16(26)11-28-17-13(21)6-3-7-14(17)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27)/t15-/m0/s1
InChIKeyNOROPRGQKYUUNU-HNNXBMFYSA-N
MW456.29 g/mol
LogP3.00
Rot. Bonds10

About N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide

N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide (PubChem CID 134347945) has the molecular formula C19H20BrF2N3O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
PubChem CID134347945
Molecular FormulaC19H20BrF2N3O3
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC NameN-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)c1cccnc1Br)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C19H20BrF2N3O3/c20-18-12(5-4-10-24-18)19(27)25-15(8-1-2-9-23)16(26)11-28-17-13(21)6-3-7-14(17)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27)/t15-/m0/s1
InChIKeyNOROPRGQKYUUNU-HNNXBMFYSA-N
XLogP3.00
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-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-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide?
The IUPAC name of N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide (CID 134347945) is N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide is NCCCC[C@H](NC(=O)c1cccnc1Br)C(=O)COc1c(F)cccc1F.
What is the InChIKey of N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide?
The InChIKey is NOROPRGQKYUUNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20BrF2N3O3/c20-18-12(5-4-10-24-18)19(27)25-15(8-1-2-9-23)16(26)11-28-17-13(21)6-3-7-14(17)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27)/t15-/m0/s1.
What are the key properties of N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide?
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide has a molecular weight of 456.29 g/mol, XLogP of 3.00, 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-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide is sourced from PubChem (CID 134347945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).