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

C15H17F2N5OS — CID 139491169

IUPACN-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@](F)(Cc3ncc(F)cn3)C2)s1
InChIInChI=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
InChIKeyBJKRXHGAVJIJSS-HNNXBMFYSA-N
MW353.40 g/mol
LogP2.19
Rot. Bonds5

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 NameN-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139491169
Molecular FormulaC15H17F2N5OS
Molecular Weight353.40 g/mol
Exact Mass353.11
IUPAC NameN-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@](F)(Cc3ncc(F)cn3)C2)s1
InChIInChI=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
InChIKeyBJKRXHGAVJIJSS-HNNXBMFYSA-N
XLogP2.19
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).