2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide

C17H23FN4O — CID 129474159

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C[C@H]1C=CCC1
InChIInChI=1S/C17H23FN4O/c1-21(17(23)8-13-4-2-3-5-13)11-15-9-14(18)10-22(15)16-6-7-19-12-20-16/h2,4,6-7,12-15H,3,5,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyCNJZDJVIIKDHQJ-KKUMJFAQSA-N
MW318.40 g/mol
LogP2.21
Rot. Bonds5

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide (PubChem CID 129474159) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
PubChem CID129474159
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C[C@H]1C=CCC1
InChIInChI=1S/C17H23FN4O/c1-21(17(23)8-13-4-2-3-5-13)11-15-9-14(18)10-22(15)16-6-7-19-12-20-16/h2,4,6-7,12-15H,3,5,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyCNJZDJVIIKDHQJ-KKUMJFAQSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide (CID 129474159) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide is CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)C[C@H]1C=CCC1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is CNJZDJVIIKDHQJ-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-21(17(23)8-13-4-2-3-5-13)11-15-9-14(18)10-22(15)16-6-7-19-12-20-16/h2,4,6-7,12-15H,3,5,8-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide?
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 318.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 129474159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).