4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride

C22H23Cl2FN4O2 — CID 67536089

IUPAC4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C22H21FN4O2.2ClH/c23-18-7-1-15(2-8-18)14-26-21(28)13-20(24)16-3-5-17(6-4-16)22(29)27-19-9-11-25-12-10-19;;/h1-12,20H,13-14,24H2,(H,26,28)(H,25,27,29);2*1H/t20-;;/m0../s1
InChIKeyGAEZSWDWCAZKFE-FJSYBICCSA-N
MW465.36 g/mol
LogP4.02
Rot. Bonds7

About 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride

4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride (PubChem CID 67536089) has the molecular formula C22H23Cl2FN4O2 and a molecular weight of 465.36 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
PubChem CID67536089
Molecular FormulaC22H23Cl2FN4O2
Molecular Weight465.36 g/mol
Exact Mass464.12
IUPAC Name4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C22H21FN4O2.2ClH/c23-18-7-1-15(2-8-18)14-26-21(28)13-20(24)16-3-5-17(6-4-16)22(29)27-19-9-11-25-12-10-19;;/h1-12,20H,13-14,24H2,(H,26,28)(H,25,27,29);2*1H/t20-;;/m0../s1
InChIKeyGAEZSWDWCAZKFE-FJSYBICCSA-N
XLogP4.02
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-amino-3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536660
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-[1-amino-2-[(2-pyridin-4-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536954
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864763
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
4-[1-amino-3-(cyclohexylamino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67538066
4-[1-amino-2-[[2-(4-phenylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536747
4-[1-amino-2-[[2-(2,6-difluorophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67549543
4-(4-fluorophenyl)-N-pyridin-4-ylbenzamide
CID 135137810
4-fluoro-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]benzamide
CID 56823918

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride (CID 67536089) is 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride is Cl.Cl.N[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The InChIKey is GAEZSWDWCAZKFE-FJSYBICCSA-N. The full InChI is InChI=1S/C22H21FN4O2.2ClH/c23-18-7-1-15(2-8-18)14-26-21(28)13-20(24)16-3-5-17(6-4-16)22(29)27-19-9-11-25-12-10-19;;/h1-12,20H,13-14,24H2,(H,26,28)(H,25,27,29);2*1H/t20-;;/m0../s1.
What are the key properties of 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride has a molecular weight of 465.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 67536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).