3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid

C50H58F2N2O8 — CID 134465928

IUPAC3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3ccnc(C(CC(=O)O)C4CC4c4cc(OCC5CCC(c6cc(OC)ccc6F)CC5)cc(C(CC(=O)O)C5CC5)n4)c3)CC2)c1
InChIInChI=1S/C50H58F2N2O8/c1-59-34-13-15-44(51)38(19-34)31-7-3-29(4-8-31)27-61-36-17-18-53-46(21-36)43(26-50(57)58)41-24-42(41)48-23-37(22-47(54-48)40(25-49(55)56)33-11-12-33)62-28-30-5-9-32(10-6-30)39-20-35(60-2)14-16-45(39)52/h13-23,29-33,40-43H,3-12,24-28H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyGNVNXWOENMUQDR-UHFFFAOYSA-N
MW853.02 g/mol
LogP10.81
Rot. Bonds19

About 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid

3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 134465928) has the molecular formula C50H58F2N2O8 and a molecular weight of 853.02 g/mol. Its IUPAC name is 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid
PubChem CID134465928
Molecular FormulaC50H58F2N2O8
Molecular Weight853.02 g/mol
Exact Mass852.42
IUPAC Name3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3ccnc(C(CC(=O)O)C4CC4c4cc(OCC5CCC(c6cc(OC)ccc6F)CC5)cc(C(CC(=O)O)C5CC5)n4)c3)CC2)c1
InChIInChI=1S/C50H58F2N2O8/c1-59-34-13-15-44(51)38(19-34)31-7-3-29(4-8-31)27-61-36-17-18-53-46(21-36)43(26-50(57)58)41-24-42(41)48-23-37(22-47(54-48)40(25-49(55)56)33-11-12-33)62-28-30-5-9-32(10-6-30)39-20-35(60-2)14-16-45(39)52/h13-23,29-33,40-43H,3-12,24-28H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyGNVNXWOENMUQDR-UHFFFAOYSA-N
XLogP10.81
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid (CID 134465928) is 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(C2CCC(COc3ccnc(C(CC(=O)O)C4CC4c4cc(OCC5CCC(c6cc(OC)ccc6F)CC5)cc(C(CC(=O)O)C5CC5)n4)c3)CC2)c1.
What is the InChIKey of 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid?
The InChIKey is GNVNXWOENMUQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58F2N2O8/c1-59-34-13-15-44(51)38(19-34)31-7-3-29(4-8-31)27-61-36-17-18-53-46(21-36)43(26-50(57)58)41-24-42(41)48-23-37(22-47(54-48)40(25-49(55)56)33-11-12-33)62-28-30-5-9-32(10-6-30)39-20-35(60-2)14-16-45(39)52/h13-23,29-33,40-43H,3-12,24-28H2,1-2H3,(H,55,56)(H,57,58).
What are the key properties of 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid?
3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 853.02 g/mol, XLogP of 10.81, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-carboxy-1-[4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]ethyl]cyclopropyl]-4-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 134465928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).