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

C16H24FN5S — CID 167971601

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2cncn2C)cs1
InChIInChI=1S/C16H24FN5S/c1-12-19-14(10-23-12)7-22-6-13(17)4-15(22)8-20(2)9-16-5-18-11-21(16)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyPRMQIVGYDNSURM-ZFWWWQNUSA-N
MW337.47 g/mol
LogP2.23
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 167971601) has the molecular formula C16H24FN5S and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID167971601
Molecular FormulaC16H24FN5S
Molecular Weight337.47 g/mol
Exact Mass337.17
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2cncn2C)cs1
InChIInChI=1S/C16H24FN5S/c1-12-19-14(10-23-12)7-22-6-13(17)4-15(22)8-20(2)9-16-5-18-11-21(16)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyPRMQIVGYDNSURM-ZFWWWQNUSA-N
XLogP2.23
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methyl-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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 167971601) is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-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-methyl-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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2cncn2C)cs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is PRMQIVGYDNSURM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24FN5S/c1-12-19-14(10-23-12)7-22-6-13(17)4-15(22)8-20(2)9-16-5-18-11-21(16)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/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-methyl-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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 337.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 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-methyl-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 167971601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).