1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea

C17H23FN6O — CID 128994381

IUPAC1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)Nc1ccncc1
InChIInChI=1S/C17H23FN6O/c1-22-8-7-20-16(22)12-24-10-13(18)9-15(24)11-23(2)17(25)21-14-3-5-19-6-4-14/h3-8,13,15H,9-12H2,1-2H3,(H,19,21,25)/t13-,15-/m0/s1
InChIKeyHSOLNYHGMWKPEV-ZFWWWQNUSA-N
MW346.41 g/mol
LogP1.89
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea

1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea (PubChem CID 128994381) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea
PubChem CID128994381
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)Nc1ccncc1
InChIInChI=1S/C17H23FN6O/c1-22-8-7-20-16(22)12-24-10-13(18)9-15(24)11-23(2)17(25)21-14-3-5-19-6-4-14/h3-8,13,15H,9-12H2,1-2H3,(H,19,21,25)/t13-,15-/m0/s1
InChIKeyHSOLNYHGMWKPEV-ZFWWWQNUSA-N
XLogP1.89
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 129474918
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 128994444
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide
CID 128995009
[4-[[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]phenyl]methanol
CID 128995371
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 128995010
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea
CID 128994433
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea
CID 128969500
1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea
CID 128969276
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 128995248
1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-2-ylurea
CID 128974785
N-[(2-ethylpyrazol-3-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 154743465
1-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-1-methyl-3-(3-methylbutan-2-yl)urea
CID 128987765

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea (CID 128994381) is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea is CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)Nc1ccncc1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea?
The InChIKey is HSOLNYHGMWKPEV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-8-7-20-16(22)12-24-10-13(18)9-15(24)11-23(2)17(25)21-14-3-5-19-6-4-14/h3-8,13,15H,9-12H2,1-2H3,(H,19,21,25)/t13-,15-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea?
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea has a molecular weight of 346.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea is sourced from PubChem (CID 128994381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).