6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C27H19Cl2F3N4O3 — CID 155090889

IUPAC6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C3)ccc2n1
InChIInChI=1S/C27H19Cl2F3N4O3/c28-19-9-33-10-20(29)23(19)24-16(25(39-35-24)14-2-3-14)5-1-13-11-36(12-13)15-4-6-21-17(7-15)18(27(30,31)32)8-22(34-21)26(37)38/h1,4-10,13-14H,2-3,11-12H2,(H,37,38)
InChIKeyIYTPPOBODZESBW-UHFFFAOYSA-N
MW575.37 g/mol
LogP7.34
Rot. Bonds6

About 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 155090889) has the molecular formula C27H19Cl2F3N4O3 and a molecular weight of 575.37 g/mol. Its IUPAC name is 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID155090889
Molecular FormulaC27H19Cl2F3N4O3
Molecular Weight575.37 g/mol
Exact Mass574.08
IUPAC Name6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C3)ccc2n1
InChIInChI=1S/C27H19Cl2F3N4O3/c28-19-9-33-10-20(29)23(19)24-16(25(39-35-24)14-2-3-14)5-1-13-11-36(12-13)15-4-6-21-17(7-15)18(27(30,31)32)8-22(34-21)26(37)38/h1,4-10,13-14H,2-3,11-12H2,(H,37,38)
InChIKeyIYTPPOBODZESBW-UHFFFAOYSA-N
XLogP7.34
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.37
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 155090889) is 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(N3CC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C3)ccc2n1.
What is the InChIKey of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is IYTPPOBODZESBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N4O3/c28-19-9-33-10-20(29)23(19)24-16(25(39-35-24)14-2-3-14)5-1-13-11-36(12-13)15-4-6-21-17(7-15)18(27(30,31)32)8-22(34-21)26(37)38/h1,4-10,13-14H,2-3,11-12H2,(H,37,38).
What are the key properties of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 575.37 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 155090889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).