3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid

C29H24Cl2F2N4O5 — CID 138585109

IUPAC3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1F
InChIInChI=1S/C29H24Cl2F2N4O5/c30-17-11-34-12-18(31)20(17)23-16(24(41-36-23)14-1-2-14)13-40-29-8-5-28(6-9-29,7-10-29)27-35-25(37-42-27)15-3-4-19(32)21(22(15)33)26(38)39/h3-4,11-12,14H,1-2,5-10,13H2,(H,38,39)
InChIKeyLIQADTAOIWSMRQ-UHFFFAOYSA-N
MW617.44 g/mol
LogP7.51
Rot. Bonds8

About 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid

3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid (PubChem CID 138585109) has the molecular formula C29H24Cl2F2N4O5 and a molecular weight of 617.44 g/mol. Its IUPAC name is 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid
PubChem CID138585109
Molecular FormulaC29H24Cl2F2N4O5
Molecular Weight617.44 g/mol
Exact Mass616.11
IUPAC Name3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1F
InChIInChI=1S/C29H24Cl2F2N4O5/c30-17-11-34-12-18(31)20(17)23-16(24(41-36-23)14-1-2-14)13-40-29-8-5-28(6-9-29,7-10-29)27-35-25(37-42-27)15-3-4-19(32)21(22(15)33)26(38)39/h3-4,11-12,14H,1-2,5-10,13H2,(H,38,39)
InChIKeyLIQADTAOIWSMRQ-UHFFFAOYSA-N
XLogP7.51
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.44
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid (CID 138585109) is 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)c1F.
What is the InChIKey of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid?
The InChIKey is LIQADTAOIWSMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F2N4O5/c30-17-11-34-12-18(31)20(17)23-16(24(41-36-23)14-1-2-14)13-40-29-8-5-28(6-9-29,7-10-29)27-35-25(37-42-27)15-3-4-19(32)21(22(15)33)26(38)39/h3-4,11-12,14H,1-2,5-10,13H2,(H,38,39).
What are the key properties of 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid?
3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid has a molecular weight of 617.44 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 138585109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).