N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide

C28H27F2N5O2 — CID 167225893

IUPACN-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(=O)Nc2cc(F)c(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIInChI=1S/C28H27F2N5O2/c1-17(35-27(36)13-12-25(33-35)20-6-4-18(5-7-20)16-34(2)3)19-8-10-21(11-9-19)28(37)32-26-15-23(30)22(29)14-24(26)31/h4-15,17H,16,31H2,1-3H3,(H,32,37)/t17-/m0/s1
InChIKeyZKXWEXKHTOJSPU-KRWDZBQOSA-N
MW503.55 g/mol
LogP4.69
Rot. Bonds7

About N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide

N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide (PubChem CID 167225893) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
PubChem CID167225893
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC NameN-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(=O)Nc2cc(F)c(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIInChI=1S/C28H27F2N5O2/c1-17(35-27(36)13-12-25(33-35)20-6-4-18(5-7-20)16-34(2)3)19-8-10-21(11-9-19)28(37)32-26-15-23(30)22(29)14-24(26)31/h4-15,17H,16,31H2,1-3H3,(H,32,37)/t17-/m0/s1
InChIKeyZKXWEXKHTOJSPU-KRWDZBQOSA-N
XLogP4.69
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The IUPAC name of N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide (CID 167225893) is N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The canonical SMILES for N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide is C[C@@H](c1ccc(C(=O)Nc2cc(F)c(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O.
What is the InChIKey of N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The InChIKey is ZKXWEXKHTOJSPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-17(35-27(36)13-12-25(33-35)20-6-4-18(5-7-20)16-34(2)3)19-8-10-21(11-9-19)28(37)32-26-15-23(30)22(29)14-24(26)31/h4-15,17H,16,31H2,1-3H3,(H,32,37)/t17-/m0/s1.
What are the key properties of N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide has a molecular weight of 503.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4,5-difluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 167225893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).