(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide

C15H25FN4OS — CID 129477184

IUPAC(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide
SMILESCC[C@@H](SC)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccn1C
InChIInChI=1S/C15H25FN4OS/c1-4-13(22-3)15(21)18-8-12-7-11(16)9-20(12)10-14-17-5-6-19(14)2/h5-6,11-13H,4,7-10H2,1-3H3,(H,18,21)/t11-,12-,13+/m0/s1
InChIKeyZZBCMPDNUPGMFT-RWMBFGLXSA-N
MW328.46 g/mol
LogP1.59
Rot. Bonds7

About (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide

(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide (PubChem CID 129477184) has the molecular formula C15H25FN4OS and a molecular weight of 328.46 g/mol. Its IUPAC name is (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide
PubChem CID129477184
Molecular FormulaC15H25FN4OS
Molecular Weight328.46 g/mol
Exact Mass328.17
IUPAC Name(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide
SMILESCC[C@@H](SC)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccn1C
InChIInChI=1S/C15H25FN4OS/c1-4-13(22-3)15(21)18-8-12-7-11(16)9-20(12)10-14-17-5-6-19(14)2/h5-6,11-13H,4,7-10H2,1-3H3,(H,18,21)/t11-,12-,13+/m0/s1
InChIKeyZZBCMPDNUPGMFT-RWMBFGLXSA-N
XLogP1.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide (CID 129477184) is (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide is CC[C@@H](SC)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccn1C.
What is the InChIKey of (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide?
The InChIKey is ZZBCMPDNUPGMFT-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H25FN4OS/c1-4-13(22-3)15(21)18-8-12-7-11(16)9-20(12)10-14-17-5-6-19(14)2/h5-6,11-13H,4,7-10H2,1-3H3,(H,18,21)/t11-,12-,13+/m0/s1.
What are the key properties of (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide?
(2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide has a molecular weight of 328.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylsulfanylbutanamide is sourced from PubChem (CID 129477184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).