N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C15H16F3N5OS — CID 139491133

IUPACN-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@H](Cc3ncc(F)cn3)C(F)(F)C2)s1
InChIInChI=1S/C15H16F3N5OS/c1-9(24)22-14-21-5-12(25-14)7-23-6-10(15(17,18)8-23)2-13-19-3-11(16)4-20-13/h3-5,10H,2,6-8H2,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyWCHMQJVUJMOMHS-JTQLQIEISA-N
MW371.39 g/mol
LogP2.34
Rot. Bonds5

About N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491133) has the molecular formula C15H16F3N5OS and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139491133
Molecular FormulaC15H16F3N5OS
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC NameN-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2C[C@H](Cc3ncc(F)cn3)C(F)(F)C2)s1
InChIInChI=1S/C15H16F3N5OS/c1-9(24)22-14-21-5-12(25-14)7-23-6-10(15(17,18)8-23)2-13-19-3-11(16)4-20-13/h3-5,10H,2,6-8H2,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyWCHMQJVUJMOMHS-JTQLQIEISA-N
XLogP2.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491133) is N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2C[C@H](Cc3ncc(F)cn3)C(F)(F)C2)s1.
What is the InChIKey of N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is WCHMQJVUJMOMHS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N5OS/c1-9(24)22-14-21-5-12(25-14)7-23-6-10(15(17,18)8-23)2-13-19-3-11(16)4-20-13/h3-5,10H,2,6-8H2,1H3,(H,21,22,24)/t10-/m0/s1.
What are the key properties of N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).