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

C15H22FN7O — CID 128994433

IUPAC1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NC[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1
InChIInChI=1S/C15H22FN7O/c1-21-6-4-17-14(21)10-23-9-11(16)7-12(23)8-18-15(24)19-13-3-5-22(2)20-13/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,24)/t11-,12-/m0/s1
InChIKeyMQMJSDIOGWFXST-RYUDHWBXSA-N
MW335.39 g/mol
LogP0.89
Rot. Bonds5

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

1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 128994433) has the molecular formula C15H22FN7O and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID128994433
Molecular FormulaC15H22FN7O
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)NC[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1
InChIInChI=1S/C15H22FN7O/c1-21-6-4-17-14(21)10-23-9-11(16)7-12(23)8-18-15(24)19-13-3-5-22(2)20-13/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,24)/t11-,12-/m0/s1
InChIKeyMQMJSDIOGWFXST-RYUDHWBXSA-N
XLogP0.89
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea (CID 128994433) is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)NC[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is MQMJSDIOGWFXST-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22FN7O/c1-21-6-4-17-14(21)10-23-9-11(16)7-12(23)8-18-15(24)19-13-3-5-22(2)20-13/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,24)/t11-,12-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea?
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 335.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 128994433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).