N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

C20H25FN4O3 — CID 122497669

IUPACN-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncccn3)cc2F)CC1
InChIInChI=1S/C20H25FN4O3/c1-13(25-14(2)26)12-27-16-4-6-17(7-5-16)28-20-18(21)10-15(11-24-20)19-22-8-3-9-23-19/h3,8-11,13,16-17H,4-7,12H2,1-2H3,(H,25,26)/t13-,16?,17?/m0/s1
InChIKeyXPDBUXSCTHDNSO-IGEOTXOUSA-N
MW388.44 g/mol
LogP2.91
Rot. Bonds7

About N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497669) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497669
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC NameN-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncccn3)cc2F)CC1
InChIInChI=1S/C20H25FN4O3/c1-13(25-14(2)26)12-27-16-4-6-17(7-5-16)28-20-18(21)10-15(11-24-20)19-22-8-3-9-23-19/h3,8-11,13,16-17H,4-7,12H2,1-2H3,(H,25,26)/t13-,16?,17?/m0/s1
InChIKeyXPDBUXSCTHDNSO-IGEOTXOUSA-N
XLogP2.91
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497669) is N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncccn3)cc2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is XPDBUXSCTHDNSO-IGEOTXOUSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-13(25-14(2)26)12-27-16-4-6-17(7-5-16)28-20-18(21)10-15(11-24-20)19-22-8-3-9-23-19/h3,8-11,13,16-17H,4-7,12H2,1-2H3,(H,25,26)/t13-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 388.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(3-fluoro-5-pyrimidin-2-yl-2-pyridinyl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).