N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C19H22F2N4O3 — CID 122496724

IUPACN-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(F)cn3)c2F)C1
InChIInChI=1S/C19H22F2N4O3/c1-11(25-12(2)26)9-27-15-5-13(6-15)10-28-19-17(21)16(3-4-22-19)18-23-7-14(20)8-24-18/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,25,26)/t11-,13?,15?/m0/s1
InChIKeyIYKSIFOQJBGBGJ-ZOODHJKOSA-N
MW392.41 g/mol
LogP2.52
Rot. Bonds8

About N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122496724) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122496724
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC NameN-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(F)cn3)c2F)C1
InChIInChI=1S/C19H22F2N4O3/c1-11(25-12(2)26)9-27-15-5-13(6-15)10-28-19-17(21)16(3-4-22-19)18-23-7-14(20)8-24-18/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,25,26)/t11-,13?,15?/m0/s1
InChIKeyIYKSIFOQJBGBGJ-ZOODHJKOSA-N
XLogP2.52
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122496724) is N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2nccc(-c3ncc(F)cn3)c2F)C1.
What is the InChIKey of N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is IYKSIFOQJBGBGJ-ZOODHJKOSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-11(25-12(2)26)9-27-15-5-13(6-15)10-28-19-17(21)16(3-4-22-19)18-23-7-14(20)8-24-18/h3-4,7-8,11,13,15H,5-6,9-10H2,1-2H3,(H,25,26)/t11-,13?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 392.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[3-fluoro-4-(5-fluoropyrimidin-2-yl)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).