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

C22H29FN4O3 — CID 122497777

IUPACN-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCCc1cnc(-c2cnc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)c(F)c2)nc1
InChIInChI=1S/C22H29FN4O3/c1-4-16-10-24-21(25-11-16)17-9-20(23)22(26-12-17)30-19-7-5-18(6-8-19)29-13-14(2)27-15(3)28/h9-12,14,18-19H,4-8,13H2,1-3H3,(H,27,28)/t14-,18?,19?/m0/s1
InChIKeyIJVMJGJRLJWMTM-YCMKEVRSSA-N
MW416.50 g/mol
LogP3.47
Rot. Bonds8

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

N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497777) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497777
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCCc1cnc(-c2cnc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)c(F)c2)nc1
InChIInChI=1S/C22H29FN4O3/c1-4-16-10-24-21(25-11-16)17-9-20(23)22(26-12-17)30-19-7-5-18(6-8-19)29-13-14(2)27-15(3)28/h9-12,14,18-19H,4-8,13H2,1-3H3,(H,27,28)/t14-,18?,19?/m0/s1
InChIKeyIJVMJGJRLJWMTM-YCMKEVRSSA-N
XLogP3.47
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.47
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-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497777) is N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CCc1cnc(-c2cnc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)c(F)c2)nc1.
What is the InChIKey of N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is IJVMJGJRLJWMTM-YCMKEVRSSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-4-16-10-24-21(25-11-16)17-9-20(23)22(26-12-17)30-19-7-5-18(6-8-19)29-13-14(2)27-15(3)28/h9-12,14,18-19H,4-8,13H2,1-3H3,(H,27,28)/t14-,18?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[5-(5-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 3.47, 8 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-ethylpyrimidin-2-yl)-3-fluoro-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).