2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride

C22H24Cl2FN3O2 — CID 66638921

IUPAC2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccccc1F)[C@@H](O)Cc1ncccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22FN3O2.2ClH/c23-18-11-5-4-7-15(18)13-19(24)21(27)14-20-17(10-6-12-25-20)22(28)26-16-8-2-1-3-9-16;;/h1-12,19,21,27H,13-14,24H2,(H,26,28);2*1H/t19-,21+;;/m1../s1
InChIKeyQIISGJFDTJVGJV-NPGCWXMXSA-N
MW452.36 g/mol
LogP3.79
Rot. Bonds7

About 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride

2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride (PubChem CID 66638921) has the molecular formula C22H24Cl2FN3O2 and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride
PubChem CID66638921
Molecular FormulaC22H24Cl2FN3O2
Molecular Weight452.36 g/mol
Exact Mass451.12
IUPAC Name2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccccc1F)[C@@H](O)Cc1ncccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22FN3O2.2ClH/c23-18-11-5-4-7-15(18)13-19(24)21(27)14-20-17(10-6-12-25-20)22(28)26-16-8-2-1-3-9-16;;/h1-12,19,21,27H,13-14,24H2,(H,26,28);2*1H/t19-,21+;;/m1../s1
InChIKeyQIISGJFDTJVGJV-NPGCWXMXSA-N
XLogP3.79
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride (CID 66638921) is 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride is Cl.Cl.N[C@H](Cc1ccccc1F)[C@@H](O)Cc1ncccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride?
The InChIKey is QIISGJFDTJVGJV-NPGCWXMXSA-N. The full InChI is InChI=1S/C22H22FN3O2.2ClH/c23-18-11-5-4-7-15(18)13-19(24)21(27)14-20-17(10-6-12-25-20)22(28)26-16-8-2-1-3-9-16;;/h1-12,19,21,27H,13-14,24H2,(H,26,28);2*1H/t19-,21+;;/m1../s1.
What are the key properties of 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride?
2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride has a molecular weight of 452.36 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66638921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).