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

C28H28FN5O2 — CID 167225940

IUPACN-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(=O)Nc2cc(F)ccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIInChI=1S/C28H28FN5O2/c1-18(20-8-10-22(11-9-20)28(36)31-26-16-23(29)12-13-24(26)30)34-27(35)15-14-25(32-34)21-6-4-19(5-7-21)17-33(2)3/h4-16,18H,17,30H2,1-3H3,(H,31,36)/t18-/m0/s1
InChIKeyODAHKZVTGCELCP-SFHVURJKSA-N
MW485.56 g/mol
LogP4.55
Rot. Bonds7

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

N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide (PubChem CID 167225940) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
PubChem CID167225940
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC NameN-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(=O)Nc2cc(F)ccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIInChI=1S/C28H28FN5O2/c1-18(20-8-10-22(11-9-20)28(36)31-26-16-23(29)12-13-24(26)30)34-27(35)15-14-25(32-34)21-6-4-19(5-7-21)17-33(2)3/h4-16,18H,17,30H2,1-3H3,(H,31,36)/t18-/m0/s1
InChIKeyODAHKZVTGCELCP-SFHVURJKSA-N
XLogP4.55
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl-methylcarbamic acid
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N-(2-amino-5-fluorophenyl)-4-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]benzamide
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N-[2-amino-5-(4-fluorophenyl)phenyl]-6-methylsulfanylpyridine-3-carboxamide
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N-(2-amino-5-phenylphenyl)-4-propan-2-ylbenzamide
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N-(2-amino-5-fluorophenyl)-2-[butan-2-yl(ethyl)amino]acetamide
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N-(2-amino-5-phenylphenyl)-4-[(2-methylpropylamino)methyl]benzamide
CID 25158263
N-(2-amino-5-fluorophenyl)-2-methylpropanamide
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N-(2-amino-5-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 63257543

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide (CID 167225940) is N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide is C[C@@H](c1ccc(C(=O)Nc2cc(F)ccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
The InChIKey is ODAHKZVTGCELCP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-18(20-8-10-22(11-9-20)28(36)31-26-16-23(29)12-13-24(26)30)34-27(35)15-14-25(32-34)21-6-4-19(5-7-21)17-33(2)3/h4-16,18H,17,30H2,1-3H3,(H,31,36)/t18-/m0/s1.
What are the key properties of N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide?
N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide has a molecular weight of 485.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-4-[(1S)-1-[3-[4-[(dimethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 167225940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).