methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate

C26H33FN2O4 — CID 146316697

IUPACmethyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate
SMILESCCOc1cc(C2CCC(COc3cc(C(CC(=O)OC)C4CC4)ccn3)CC2)c(F)cn1
InChIInChI=1S/C26H33FN2O4/c1-3-32-25-13-22(23(27)15-29-25)19-6-4-17(5-7-19)16-33-24-12-20(10-11-28-24)21(18-8-9-18)14-26(30)31-2/h10-13,15,17-19,21H,3-9,14,16H2,1-2H3
InChIKeyAIXSQJPDPHLUPM-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.42
Rot. Bonds10

About methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate

methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate (PubChem CID 146316697) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate
PubChem CID146316697
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Namemethyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate
SMILESCCOc1cc(C2CCC(COc3cc(C(CC(=O)OC)C4CC4)ccn3)CC2)c(F)cn1
InChIInChI=1S/C26H33FN2O4/c1-3-32-25-13-22(23(27)15-29-25)19-6-4-17(5-7-19)16-33-24-12-20(10-11-28-24)21(18-8-9-18)14-26(30)31-2/h10-13,15,17-19,21H,3-9,14,16H2,1-2H3
InChIKeyAIXSQJPDPHLUPM-UHFFFAOYSA-N
XLogP5.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate (CID 146316697) is methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate is CCOc1cc(C2CCC(COc3cc(C(CC(=O)OC)C4CC4)ccn3)CC2)c(F)cn1.
What is the InChIKey of methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is AIXSQJPDPHLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-3-32-25-13-22(23(27)15-29-25)19-6-4-17(5-7-19)16-33-24-12-20(10-11-28-24)21(18-8-9-18)14-26(30)31-2/h10-13,15,17-19,21H,3-9,14,16H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate?
methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 456.56 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[2-[[4-(2-ethoxy-5-fluoro-4-pyridinyl)cyclohexyl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 146316697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).