N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C15H17F2N5OS — CID 139491169

About N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491169) has the molecular formula C15H17F2N5OS and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 139491169
• Molecular Formula: C15H17F2N5OS
• Molecular Weight: 353.40 g/mol
• Exact Mass: 353.11
• IUPAC Name: N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(CN2CC[C@](F)(Cc3ncc(F)cn3)C2)s1
• InChI: InChI=1S/C15H17F2N5OS/c1-10(23)21-14-20-7-12(24-14)8-22-3-2-15(17,9-22)4-13-18-5-11(16)6-19-13/h5-7H,2-4,8-9H2,1H3,(H,20,21,23)/t15-/m0/s1
• InChIKey: BJKRXHGAVJIJSS-HNNXBMFYSA-N
• XLogP: 2.19
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.40
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491169) is N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@](F)(Cc3ncc(F)cn3)C2)s1.

What is the InChIKey of N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is BJKRXHGAVJIJSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17F2N5OS/c1-10(23)21-14-20-7-12(24-14)8-22-3-2-15(17,9-22)4-13-18-5-11(16)6-19-13/h5-7H,2-4,8-9H2,1H3,(H,20,21,23)/t15-/m0/s1.

What are the key properties of N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 353.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).