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

C16H23FN4O — CID 128990880

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)on1
InChIInChI=1S/C16H23FN4O/c1-12-5-16(22-19-12)11-21-10-14(17)6-15(21)8-18-7-13-3-4-20(2)9-13/h3-5,9,14-15,18H,6-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyBQIOIPGUMYGNQT-GJZGRUSLSA-N
MW306.38 g/mol
LogP2.02
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine (PubChem CID 128990880) has the molecular formula C16H23FN4O and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
PubChem CID128990880
Molecular FormulaC16H23FN4O
Molecular Weight306.38 g/mol
Exact Mass306.19
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)on1
InChIInChI=1S/C16H23FN4O/c1-12-5-16(22-19-12)11-21-10-14(17)6-15(21)8-18-7-13-3-4-20(2)9-13/h3-5,9,14-15,18H,6-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyBQIOIPGUMYGNQT-GJZGRUSLSA-N
XLogP2.02
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(1-methylpyrrol-3-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-[(1-methylpyrrol-3-yl)methyl]methanamine (CID 128990880) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-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-[(1-methylpyrrol-3-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-[(1-methylpyrrol-3-yl)methyl]methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)on1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
The InChIKey is BQIOIPGUMYGNQT-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23FN4O/c1-12-5-16(22-19-12)11-21-10-14(17)6-15(21)8-18-7-13-3-4-20(2)9-13/h3-5,9,14-15,18H,6-8,10-11H2,1-2H3/t14-,15-/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-[(1-methylpyrrol-3-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine has a molecular weight of 306.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(1-methylpyrrol-3-yl)methyl]methanamine is sourced from PubChem (CID 128990880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).