4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid

C33H29F3N4O4 — CID 155090956

IUPAC4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC2)c2cc(N3CC4C(C=Cc5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4C3)ccc2n1
InChIInChI=1S/C33H29F3N4O4/c34-33(35,36)31-22(5-2-12-37-31)29-21(30(44-39-29)17-6-7-17)10-9-20-24-15-40(16-25(20)24)18-8-11-26-23(13-18)28(43-19-3-1-4-19)14-27(38-26)32(41)42/h2,5,8-14,17,19-20,24-25H,1,3-4,6-7,15-16H2,(H,41,42)
InChIKeyQROFINJNNIWIQZ-UHFFFAOYSA-N
MW602.61 g/mol
LogP7.21
Rot. Bonds8

About 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid

4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid (PubChem CID 155090956) has the molecular formula C33H29F3N4O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid
PubChem CID155090956
Molecular FormulaC33H29F3N4O4
Molecular Weight602.61 g/mol
Exact Mass602.21
IUPAC Name4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC2)c2cc(N3CC4C(C=Cc5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4C3)ccc2n1
InChIInChI=1S/C33H29F3N4O4/c34-33(35,36)31-22(5-2-12-37-31)29-21(30(44-39-29)17-6-7-17)10-9-20-24-15-40(16-25(20)24)18-8-11-26-23(13-18)28(43-19-3-1-4-19)14-27(38-26)32(41)42/h2,5,8-14,17,19-20,24-25H,1,3-4,6-7,15-16H2,(H,41,42)
InChIKeyQROFINJNNIWIQZ-UHFFFAOYSA-N
XLogP7.21
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid?
The IUPAC name of 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid (CID 155090956) is 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid is O=C(O)c1cc(OC2CCC2)c2cc(N3CC4C(C=Cc5c(-c6cccnc6C(F)(F)F)noc5C5CC5)C4C3)ccc2n1.
What is the InChIKey of 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid?
The InChIKey is QROFINJNNIWIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O4/c34-33(35,36)31-22(5-2-12-37-31)29-21(30(44-39-29)17-6-7-17)10-9-20-24-15-40(16-25(20)24)18-8-11-26-23(13-18)28(43-19-3-1-4-19)14-27(38-26)32(41)42/h2,5,8-14,17,19-20,24-25H,1,3-4,6-7,15-16H2,(H,41,42).
What are the key properties of 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid?
4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid has a molecular weight of 602.61 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-6-[6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 155090956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).