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

C15H22FN5S — CID 128972915

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)cs1
InChIInChI=1S/C15H22FN5S/c1-11-19-13(9-22-11)8-21-7-12(16)3-14(21)4-17-5-15-6-18-10-20(15)2/h6,9-10,12,14,17H,3-5,7-8H2,1-2H3/t12-,14-/m0/s1
InChIKeyCXONXOTWIFMGHR-JSGCOSHPSA-N
MW323.44 g/mol
LogP1.89
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 128972915) has the molecular formula C15H22FN5S and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID128972915
Molecular FormulaC15H22FN5S
Molecular Weight323.44 g/mol
Exact Mass323.16
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)cs1
InChIInChI=1S/C15H22FN5S/c1-11-19-13(9-22-11)8-21-7-12(16)3-14(21)4-17-5-15-6-18-10-20(15)2/h6,9-10,12,14,17H,3-5,7-8H2,1-2H3/t12-,14-/m0/s1
InChIKeyCXONXOTWIFMGHR-JSGCOSHPSA-N
XLogP1.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 128972915) is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CNCc2cncn2C)cs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is CXONXOTWIFMGHR-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22FN5S/c1-11-19-13(9-22-11)8-21-7-12(16)3-14(21)4-17-5-15-6-18-10-20(15)2/h6,9-10,12,14,17H,3-5,7-8H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 323.44 g/mol, XLogP of 1.89, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 128972915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).