1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one

C17H25FN6O — CID 128994338

IUPAC1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one
SMILESCCn1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)c1=O
InChIInChI=1S/C17H25FN6O/c1-4-23-8-6-20-16(17(23)25)22(3)11-14-9-13(18)10-24(14)12-15-19-5-7-21(15)2/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWRAKOXZHKQUZHZ-KBPBESRZSA-N
MW348.43 g/mol
LogP1.05
Rot. Bonds6

About 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one

1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one (PubChem CID 128994338) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one
PubChem CID128994338
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one
SMILESCCn1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)c1=O
InChIInChI=1S/C17H25FN6O/c1-4-23-8-6-20-16(17(23)25)22(3)11-14-9-13(18)10-24(14)12-15-19-5-7-21(15)2/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWRAKOXZHKQUZHZ-KBPBESRZSA-N
XLogP1.05
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one (CID 128994338) is 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one is CCn1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)c1=O.
What is the InChIKey of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one?
The InChIKey is WRAKOXZHKQUZHZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-4-23-8-6-20-16(17(23)25)22(3)11-14-9-13(18)10-24(14)12-15-19-5-7-21(15)2/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one?
1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one has a molecular weight of 348.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyrazin-2-one is sourced from PubChem (CID 128994338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).