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

C20H23F2N3O3 — CID 158713062

IUPACN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)c2cccnc2)c1F
InChIInChI=1S/C20H23F2N3O3/c1-13-7-8-15(21)19(18(13)22)28-12-17(26)16(6-2-3-9-23)25-20(27)14-5-4-10-24-11-14/h4-5,7-8,10-11,16H,2-3,6,9,12,23H2,1H3,(H,25,27)
InChIKeyJUUOPKPIHPZVTK-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.54
Rot. Bonds10

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

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide (PubChem CID 158713062) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
PubChem CID158713062
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC NameN-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)c2cccnc2)c1F
InChIInChI=1S/C20H23F2N3O3/c1-13-7-8-15(21)19(18(13)22)28-12-17(26)16(6-2-3-9-23)25-20(27)14-5-4-10-24-11-14/h4-5,7-8,10-11,16H,2-3,6,9,12,23H2,1H3,(H,25,27)
InChIKeyJUUOPKPIHPZVTK-UHFFFAOYSA-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'}

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Related Compounds

N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
CID 158855501
N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 142307575
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-(3-fluoropropoxy)benzamide;N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-4-carboxamide
CID 142307586
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
CID 145061370
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
CID 121262754
N-[(3S)-7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-bromopyridine-3-carboxamide
CID 134347945
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128782
N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128781
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide (CID 158713062) is N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide is Cc1ccc(F)c(OCC(=O)C(CCCCN)NC(=O)c2cccnc2)c1F.
What is the InChIKey of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The InChIKey is JUUOPKPIHPZVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-13-7-8-15(21)19(18(13)22)28-12-17(26)16(6-2-3-9-23)25-20(27)14-5-4-10-24-11-14/h4-5,7-8,10-11,16H,2-3,6,9,12,23H2,1H3,(H,25,27).
What are the key properties of N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide?
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-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-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158713062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).