6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid

C32H31F4N3O5 — CID 162653169

IUPAC6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIInChI=1S/C32H31F4N3O5/c1-38-15-24(30(40)41)22-11-10-19(12-26(22)38)39-20-8-9-21(39)14-31(33,13-20)17-42-16-25-28(37-44-29(25)18-6-7-18)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,10-12,15,18,20-21H,6-9,13-14,16-17H2,1H3,(H,40,41)
InChIKeyNINYJOWJFLWTAO-UHFFFAOYSA-N
MW613.61 g/mol
LogP7.36
Rot. Bonds9

About 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid

6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid (PubChem CID 162653169) has the molecular formula C32H31F4N3O5 and a molecular weight of 613.61 g/mol. Its IUPAC name is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
PubChem CID162653169
Molecular FormulaC32H31F4N3O5
Molecular Weight613.61 g/mol
Exact Mass613.22
IUPAC Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIInChI=1S/C32H31F4N3O5/c1-38-15-24(30(40)41)22-11-10-19(12-26(22)38)39-20-8-9-21(39)14-31(33,13-20)17-42-16-25-28(37-44-29(25)18-6-7-18)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,10-12,15,18,20-21H,6-9,13-14,16-17H2,1H3,(H,40,41)
InChIKeyNINYJOWJFLWTAO-UHFFFAOYSA-N
XLogP7.36
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid (CID 162653169) is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21.
What is the InChIKey of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?
The InChIKey is NINYJOWJFLWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N3O5/c1-38-15-24(30(40)41)22-11-10-19(12-26(22)38)39-20-8-9-21(39)14-31(33,13-20)17-42-16-25-28(37-44-29(25)18-6-7-18)23-4-2-3-5-27(23)43-32(34,35)36/h2-5,10-12,15,18,20-21H,6-9,13-14,16-17H2,1H3,(H,40,41).
What are the key properties of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 613.61 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162653169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).