N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide

C23H26F2N4O3 — CID 162798634

IUPACN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
SMILESCN1CC(NC(=O)c2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C23H26F2N4O3/c1-29-14-20(28-23(32)17-5-3-7-26-13-17)6-2-4-16(10-21(29)30)22(31)27-12-15-8-18(24)11-19(25)9-15/h3,5,7-9,11,13,16,20H,2,4,6,10,12,14H2,1H3,(H,27,31)(H,28,32)
InChIKeyXDWDOPVWAQLSSZ-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.42
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide (PubChem CID 162798634) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
PubChem CID162798634
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
SMILESCN1CC(NC(=O)c2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O
InChIInChI=1S/C23H26F2N4O3/c1-29-14-20(28-23(32)17-5-3-7-26-13-17)6-2-4-16(10-21(29)30)22(31)27-12-15-8-18(24)11-19(25)9-15/h3,5,7-9,11,13,16,20H,2,4,6,10,12,14H2,1H3,(H,27,31)(H,28,32)
InChIKeyXDWDOPVWAQLSSZ-UHFFFAOYSA-N
XLogP2.42
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide (CID 162798634) is N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide is CN1CC(NC(=O)c2cccnc2)CCCC(C(=O)NCc2cc(F)cc(F)c2)CC1=O.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The InChIKey is XDWDOPVWAQLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-29-14-20(28-23(32)17-5-3-7-26-13-17)6-2-4-16(10-21(29)30)22(31)27-12-15-8-18(24)11-19(25)9-15/h3,5,7-9,11,13,16,20H,2,4,6,10,12,14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide is sourced from PubChem (CID 162798634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).