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

C15H20FN5OS — CID 128967902

IUPAC1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)Nc1ccsc1
InChIInChI=1S/C15H20FN5OS/c1-20-13(2-4-18-20)9-21-8-11(16)6-14(21)7-17-15(22)19-12-3-5-23-10-12/h2-5,10-11,14H,6-9H2,1H3,(H2,17,19,22)/t11-,14-/m0/s1
InChIKeyFSDJDFYGUSDUGB-FZMZJTMJSA-N
MW337.42 g/mol
LogP2.22
Rot. Bonds5

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

1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 128967902) has the molecular formula C15H20FN5OS and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea
PubChem CID128967902
Molecular FormulaC15H20FN5OS
Molecular Weight337.42 g/mol
Exact Mass337.14
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)Nc1ccsc1
InChIInChI=1S/C15H20FN5OS/c1-20-13(2-4-18-20)9-21-8-11(16)6-14(21)7-17-15(22)19-12-3-5-23-10-12/h2-5,10-11,14H,6-9H2,1H3,(H2,17,19,22)/t11-,14-/m0/s1
InChIKeyFSDJDFYGUSDUGB-FZMZJTMJSA-N
XLogP2.22
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.22
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-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea (CID 128967902) is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea is Cn1nccc1CN1C[C@@H](F)C[C@H]1CNC(=O)Nc1ccsc1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea?
The InChIKey is FSDJDFYGUSDUGB-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20FN5OS/c1-20-13(2-4-18-20)9-21-8-11(16)6-14(21)7-17-15(22)19-12-3-5-23-10-12/h2-5,10-11,14H,6-9H2,1H3,(H2,17,19,22)/t11-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea?
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 337.42 g/mol, XLogP of 2.22, 5 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-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 128967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).