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

C20H24ClFN4O3 — CID 122498095

IUPACN-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(Cl)cn3)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O3/c1-12(26-13(2)27)11-28-16-3-5-17(6-4-16)29-20-18(22)7-14(8-25-20)19-23-9-15(21)10-24-19/h7-10,12,16-17H,3-6,11H2,1-2H3,(H,26,27)/t12-,16?,17?/m0/s1
InChIKeyKBIMOYVBUCLINA-CDEQTRAXSA-N
MW422.89 g/mol
LogP3.56
Rot. Bonds7

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

N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498095) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122498095
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC NameN-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(Cl)cn3)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O3/c1-12(26-13(2)27)11-28-16-3-5-17(6-4-16)29-20-18(22)7-14(8-25-20)19-23-9-15(21)10-24-19/h7-10,12,16-17H,3-6,11H2,1-2H3,(H,26,27)/t12-,16?,17?/m0/s1
InChIKeyKBIMOYVBUCLINA-CDEQTRAXSA-N
XLogP3.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.56
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-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122498095) is N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(Cl)cn3)cc2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is KBIMOYVBUCLINA-CDEQTRAXSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-12(26-13(2)27)11-28-16-3-5-17(6-4-16)29-20-18(22)7-14(8-25-20)19-23-9-15(21)10-24-19/h7-10,12,16-17H,3-6,11H2,1-2H3,(H,26,27)/t12-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 422.89 g/mol, XLogP of 3.56, 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-[[5-(5-chloropyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).