5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride

C20H18ClF2N3O — CID 71185261

IUPAC5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride
SMILESCl.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cccc(F)c2)ccc1F
InChIInChI=1S/C20H17F2N3O.ClH/c21-14-4-1-3-12(9-14)10-18(23)19-15(5-2-8-25-19)13-6-7-17(22)16(11-13)20(24)26;/h1-9,11,18H,10,23H2,(H2,24,26);1H/t18-;/m0./s1
InChIKeyWJONNEGDXPUFKY-FERBBOLQSA-N
MW389.83 g/mol
LogP3.79
Rot. Bonds5

About 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride

5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride (PubChem CID 71185261) has the molecular formula C20H18ClF2N3O and a molecular weight of 389.83 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride
PubChem CID71185261
Molecular FormulaC20H18ClF2N3O
Molecular Weight389.83 g/mol
Exact Mass389.11
IUPAC Name5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride
SMILESCl.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cccc(F)c2)ccc1F
InChIInChI=1S/C20H17F2N3O.ClH/c21-14-4-1-3-12(9-14)10-18(23)19-15(5-2-8-25-19)13-6-7-17(22)16(11-13)20(24)26;/h1-9,11,18H,10,23H2,(H2,24,26);1H/t18-;/m0./s1
InChIKeyWJONNEGDXPUFKY-FERBBOLQSA-N
XLogP3.79
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78035714
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008
2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71185343
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204469
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186840
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
5-[2-[2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78023732
5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204380
5-[2-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150353
5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 167303810
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204627

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride?
The IUPAC name of 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride (CID 71185261) is 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride?
The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride is Cl.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cccc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride?
The InChIKey is WJONNEGDXPUFKY-FERBBOLQSA-N. The full InChI is InChI=1S/C20H17F2N3O.ClH/c21-14-4-1-3-12(9-14)10-18(23)19-15(5-2-8-25-19)13-6-7-17(22)16(11-13)20(24)26;/h1-9,11,18H,10,23H2,(H2,24,26);1H/t18-;/m0./s1.
What are the key properties of 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride?
5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride has a molecular weight of 389.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 71185261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).