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

C16H19F2N5OS — CID 139491207

IUPACN-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Cc3ncc(F)cn3)C[C@@H]2C)s1
InChIInChI=1S/C16H19F2N5OS/c1-9-3-11(4-14-19-5-12(17)6-20-14)7-23(9)8-13-15(18)22-16(25-13)21-10(2)24/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,21,22,24)/t9-,11-/m0/s1
InChIKeyUATJMMWVIZUWNN-ONGXEEELSA-N
MW367.43 g/mol
LogP2.62
Rot. Bonds5

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

N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491207) has the molecular formula C16H19F2N5OS and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139491207
Molecular FormulaC16H19F2N5OS
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC NameN-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Cc3ncc(F)cn3)C[C@@H]2C)s1
InChIInChI=1S/C16H19F2N5OS/c1-9-3-11(4-14-19-5-12(17)6-20-14)7-23(9)8-13-15(18)22-16(25-13)21-10(2)24/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,21,22,24)/t9-,11-/m0/s1
InChIKeyUATJMMWVIZUWNN-ONGXEEELSA-N
XLogP2.62
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491207) is N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2C[C@H](Cc3ncc(F)cn3)C[C@@H]2C)s1.
What is the InChIKey of N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UATJMMWVIZUWNN-ONGXEEELSA-N. The full InChI is InChI=1S/C16H19F2N5OS/c1-9-3-11(4-14-19-5-12(17)6-20-14)7-23(9)8-13-15(18)22-16(25-13)21-10(2)24/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,21,22,24)/t9-,11-/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 367.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S,4S)-4-[(5-fluoropyrimidin-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).