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

C15H17F2N5O2S — CID 156777377

IUPACN-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3ncc(F)cn3)C[C@@H]2C)s1
InChIInChI=1S/C15H17F2N5O2S/c1-8-3-11(24-14-18-4-10(16)5-19-14)6-22(8)7-12-13(17)21-15(25-12)20-9(2)23/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,23)/t8-,11+/m0/s1
InChIKeyXWMPSSJFAYHGJF-GZMMTYOYSA-N
MW369.40 g/mol
LogP2.21
Rot. Bonds5

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

N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 156777377) has the molecular formula C15H17F2N5O2S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID156777377
Molecular FormulaC15H17F2N5O2S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC NameN-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3ncc(F)cn3)C[C@@H]2C)s1
InChIInChI=1S/C15H17F2N5O2S/c1-8-3-11(24-14-18-4-10(16)5-19-14)6-22(8)7-12-13(17)21-15(25-12)20-9(2)23/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,23)/t8-,11+/m0/s1
InChIKeyXWMPSSJFAYHGJF-GZMMTYOYSA-N
XLogP2.21
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 156777377) is N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2C[C@H](Oc3ncc(F)cn3)C[C@@H]2C)s1.
What is the InChIKey of N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XWMPSSJFAYHGJF-GZMMTYOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2S/c1-8-3-11(24-14-18-4-10(16)5-19-14)6-22(8)7-12-13(17)21-15(25-12)20-9(2)23/h4-5,8,11H,3,6-7H2,1-2H3,(H,20,21,23)/t8-,11+/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 369.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S,4R)-4-(5-fluoropyrimidin-2-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 156777377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).