(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride

C22H25Cl2FN4O — CID 119753095

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NC1CC1c1cccc(F)c1
InChIInChI=1S/C22H23FN4O.2ClH/c23-17-8-4-7-16(9-17)19-11-21(19)26-22(28)20(24)10-18-13-27(14-25-18)12-15-5-2-1-3-6-15;;/h1-9,13-14,19-21H,10-12,24H2,(H,26,28);2*1H/t19?,20-,21?;;/m0../s1
InChIKeyKJWLNBHKXKXMIW-AZNJVDMBSA-N
MW451.37 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride (PubChem CID 119753095) has the molecular formula C22H25Cl2FN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride
PubChem CID119753095
Molecular FormulaC22H25Cl2FN4O
Molecular Weight451.37 g/mol
Exact Mass450.14
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NC1CC1c1cccc(F)c1
InChIInChI=1S/C22H23FN4O.2ClH/c23-17-8-4-7-16(9-17)19-11-21(19)26-22(28)20(24)10-18-13-27(14-25-18)12-15-5-2-1-3-6-15;;/h1-9,13-14,19-21H,10-12,24H2,(H,26,28);2*1H/t19?,20-,21?;;/m0../s1
InChIKeyKJWLNBHKXKXMIW-AZNJVDMBSA-N
XLogP3.46
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride (CID 119753095) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NC1CC1c1cccc(F)c1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride?
The InChIKey is KJWLNBHKXKXMIW-AZNJVDMBSA-N. The full InChI is InChI=1S/C22H23FN4O.2ClH/c23-17-8-4-7-16(9-17)19-11-21(19)26-22(28)20(24)10-18-13-27(14-25-18)12-15-5-2-1-3-6-15;;/h1-9,13-14,19-21H,10-12,24H2,(H,26,28);2*1H/t19?,20-,21?;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride has a molecular weight of 451.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(3-fluorophenyl)cyclopropyl]propanamide;dihydrochloride is sourced from PubChem (CID 119753095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).