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

C17H25FN4O — CID 128991459

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ccn(C)c2)on1
InChIInChI=1S/C17H25FN4O/c1-13-6-17(23-19-13)12-22-10-15(18)7-16(22)11-21(3)9-14-4-5-20(2)8-14/h4-6,8,15-16H,7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyKEZKCHMFEVYBPO-HOTGVXAUSA-N
MW320.41 g/mol
LogP2.37
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine (PubChem CID 128991459) has the molecular formula C17H25FN4O and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine
PubChem CID128991459
Molecular FormulaC17H25FN4O
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ccn(C)c2)on1
InChIInChI=1S/C17H25FN4O/c1-13-6-17(23-19-13)12-22-10-15(18)7-16(22)11-21(3)9-14-4-5-20(2)8-14/h4-6,8,15-16H,7,9-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyKEZKCHMFEVYBPO-HOTGVXAUSA-N
XLogP2.37
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-methyl-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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine (CID 128991459) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ccn(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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
The InChIKey is KEZKCHMFEVYBPO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25FN4O/c1-13-6-17(23-19-13)12-22-10-15(18)7-16(22)11-21(3)9-14-4-5-20(2)8-14/h4-6,8,15-16H,7,9-12H2,1-3H3/t15-,16-/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-methyl-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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine has a molecular weight of 320.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 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-methyl-N-[(1-methylpyrrol-3-yl)methyl]methanamine is sourced from PubChem (CID 128991459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).