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

C16H26FN5O2 — CID 129477841

IUPAC1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H26FN5O2/c1-21-5-4-18-15(21)11-22-10-12(17)7-13(22)8-19-16(23)20-9-14-3-2-6-24-14/h4-5,12-14H,2-3,6-11H2,1H3,(H2,19,20,23)/t12-,13-,14-/m0/s1
InChIKeyZIFCBYKDYPJQQN-IHRRRGAJSA-N
MW339.42 g/mol
LogP0.81
Rot. Bonds6

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

1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 129477841) has the molecular formula C16H26FN5O2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID129477841
Molecular FormulaC16H26FN5O2
Molecular Weight339.42 g/mol
Exact Mass339.21
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H26FN5O2/c1-21-5-4-18-15(21)11-22-10-12(17)7-13(22)8-19-16(23)20-9-14-3-2-6-24-14/h4-5,12-14H,2-3,6-11H2,1H3,(H2,19,20,23)/t12-,13-,14-/m0/s1
InChIKeyZIFCBYKDYPJQQN-IHRRRGAJSA-N
XLogP0.81
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 129477841) is 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is ZIFCBYKDYPJQQN-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H26FN5O2/c1-21-5-4-18-15(21)11-22-10-12(17)7-13(22)8-19-16(23)20-9-14-3-2-6-24-14/h4-5,12-14H,2-3,6-11H2,1H3,(H2,19,20,23)/t12-,13-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 339.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 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]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 129477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).