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

C14H21FN6O — CID 154753618

IUPAC1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)no1
InChIInChI=1S/C14H21FN6O/c1-10-18-14(19-22-10)8-21-7-11(15)3-12(21)4-16-5-13-6-17-9-20(13)2/h6,9,11-12,16H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyPSTJFJWPKGWYPC-RYUDHWBXSA-N
MW308.36 g/mol
LogP0.81
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 154753618) has the molecular formula C14H21FN6O and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID154753618
Molecular FormulaC14H21FN6O
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)no1
InChIInChI=1S/C14H21FN6O/c1-10-18-14(19-22-10)8-21-7-11(15)3-12(21)4-16-5-13-6-17-9-20(13)2/h6,9,11-12,16H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyPSTJFJWPKGWYPC-RYUDHWBXSA-N
XLogP0.81
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 154753618) is 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)no1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is PSTJFJWPKGWYPC-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21FN6O/c1-10-18-14(19-22-10)8-21-7-11(15)3-12(21)4-16-5-13-6-17-9-20(13)2/h6,9,11-12,16H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 308.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 154753618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).