[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride

C16H18Cl2FN3O — CID 120749355

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16FN3O.2ClH/c17-14-8-19-7-6-12(14)16(21)20-9-13(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,13,15H,9-10,18H2;2*1H/t13-,15+;;/m0../s1
InChIKeyRPYGITZEXXZUIX-XITMACKWSA-N
MW358.24 g/mol
LogP2.63
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride (PubChem CID 120749355) has the molecular formula C16H18Cl2FN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
PubChem CID120749355
Molecular FormulaC16H18Cl2FN3O
Molecular Weight358.24 g/mol
Exact Mass357.08
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C16H16FN3O.2ClH/c17-14-8-19-7-6-12(14)16(21)20-9-13(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,13,15H,9-10,18H2;2*1H/t13-,15+;;/m0../s1
InChIKeyRPYGITZEXXZUIX-XITMACKWSA-N
XLogP2.63
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120749297
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120659128
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
(3-amino-5-methylpiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 79994306
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 120746910
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155917184
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120748205
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one;hydrochloride
CID 120748597
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride (CID 120749355) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
The InChIKey is RPYGITZEXXZUIX-XITMACKWSA-N. The full InChI is InChI=1S/C16H16FN3O.2ClH/c17-14-8-19-7-6-12(14)16(21)20-9-13(15(18)10-20)11-4-2-1-3-5-11;;/h1-8,13,15H,9-10,18H2;2*1H/t13-,15+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride has a molecular weight of 358.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120749355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).