3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

C31H25Cl2F3N4O4 — CID 138602220

IUPAC3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cn2c(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cnc12
InChIInChI=1S/C31H25Cl2F3N4O4/c32-22-13-37-14-23(33)24(22)25-21(26(44-39-25)17-1-2-17)16-43-30-8-5-29(6-9-30,7-10-30)4-3-19-12-38-27-20(28(41)42)11-18(15-40(19)27)31(34,35)36/h11-15,17H,1-2,5-10,16H2,(H,41,42)
InChIKeyPZINQWGJMRPHLK-UHFFFAOYSA-N
MW645.47 g/mol
LogP7.95
Rot. Bonds6

About 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 138602220) has the molecular formula C31H25Cl2F3N4O4 and a molecular weight of 645.47 g/mol. Its IUPAC name is 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
PubChem CID138602220
Molecular FormulaC31H25Cl2F3N4O4
Molecular Weight645.47 g/mol
Exact Mass644.12
IUPAC Name3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cn2c(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cnc12
InChIInChI=1S/C31H25Cl2F3N4O4/c32-22-13-37-14-23(33)24(22)25-21(26(44-39-25)17-1-2-17)16-43-30-8-5-29(6-9-30,7-10-30)4-3-19-12-38-27-20(28(41)42)11-18(15-40(19)27)31(34,35)36/h11-15,17H,1-2,5-10,16H2,(H,41,42)
InChIKeyPZINQWGJMRPHLK-UHFFFAOYSA-N
XLogP7.95
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.47
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid (CID 138602220) is 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cn2c(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cnc12.
What is the InChIKey of 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is PZINQWGJMRPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N4O4/c32-22-13-37-14-23(33)24(22)25-21(26(44-39-25)17-1-2-17)16-43-30-8-5-29(6-9-30,7-10-30)4-3-19-12-38-27-20(28(41)42)11-18(15-40(19)27)31(34,35)36/h11-15,17H,1-2,5-10,16H2,(H,41,42).
What are the key properties of 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid?
3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 645.47 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 138602220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).