N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H20FN5O3S — CID 172747783

IUPACN-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCO[13c]1[13cH][13c](O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)ncn1
InChIInChI=1S/C16H20FN5O3S/c1-9-4-11(25-14-5-13(24-3)18-8-19-14)6-22(9)7-12-15(17)21-16(26-12)20-10(2)23/h5,8-9,11H,4,6-7H2,1-3H3,(H,20,21,23)/t9-,11+/m0/s1/i5+1,13+1,14+1
InChIKeyJYOIEMUTUIWZPL-CQVPVLNHSA-N
MW384.41 g/mol
LogP2.08
Rot. Bonds6

About N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 172747783) has the molecular formula C16H20FN5O3S and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID172747783
Molecular FormulaC16H20FN5O3S
Molecular Weight384.41 g/mol
Exact Mass384.14
IUPAC NameN-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCO[13c]1[13cH][13c](O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)ncn1
InChIInChI=1S/C16H20FN5O3S/c1-9-4-11(25-14-5-13(24-3)18-8-19-14)6-22(9)7-12-15(17)21-16(26-12)20-10(2)23/h5,8-9,11H,4,6-7H2,1-3H3,(H,20,21,23)/t9-,11+/m0/s1/i5+1,13+1,14+1
InChIKeyJYOIEMUTUIWZPL-CQVPVLNHSA-N
XLogP2.08
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 172747783) is N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-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-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CO[13c]1[13cH][13c](O[C@@H]2C[C@H](C)N(Cc3sc(NC(C)=O)nc3F)C2)ncn1.
What is the InChIKey of N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is JYOIEMUTUIWZPL-CQVPVLNHSA-N. The full InChI is InChI=1S/C16H20FN5O3S/c1-9-4-11(25-14-5-13(24-3)18-8-19-14)6-22(9)7-12-15(17)21-16(26-12)20-10(2)23/h5,8-9,11H,4,6-7H2,1-3H3,(H,20,21,23)/t9-,11+/m0/s1/i5+1,13+1,14+1.
What are the key properties of N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 384.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S,4R)-4-(6-methoxy(4,5,6-13C3)pyrimidin-4-yl)oxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 172747783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).