1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

C15H22FN5O — CID 128990753

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)on1
InChIInChI=1S/C15H22FN5O/c1-11-3-15(22-19-11)9-21-8-12(16)4-13(21)5-17-6-14-7-18-10-20(14)2/h3,7,10,12-13,17H,4-6,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyBYTDLUNKDMKIGR-STQMWFEESA-N
MW307.37 g/mol
LogP1.42
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 128990753) has the molecular formula C15H22FN5O and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID128990753
Molecular FormulaC15H22FN5O
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)on1
InChIInChI=1S/C15H22FN5O/c1-11-3-15(22-19-11)9-21-8-12(16)4-13(21)5-17-6-14-7-18-10-20(14)2/h3,7,10,12-13,17H,4-6,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyBYTDLUNKDMKIGR-STQMWFEESA-N
XLogP1.42
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 128990753) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)on1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is BYTDLUNKDMKIGR-STQMWFEESA-N. The full InChI is InChI=1S/C15H22FN5O/c1-11-3-15(22-19-11)9-21-8-12(16)4-13(21)5-17-6-14-7-18-10-20(14)2/h3,7,10,12-13,17H,4-6,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 307.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 128990753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).