ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

C32H38FN3O3 — CID 138485892

About ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (PubChem CID 138485892) has the molecular formula C32H38FN3O3 and a molecular weight of 531.67 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
• PubChem CID: 138485892
• Molecular Formula: C32H38FN3O3
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.29
• IUPAC Name: ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(C)cccc2C)c(F)c1
• InChI: InChI=1S/C32H38FN3O3/c1-4-38-31(37)13-9-22-8-12-28(27(33)14-22)35-18-24-15-25(35)16-30(24)39-19-29-26(23-10-11-23)17-34-36(29)32-20(2)6-5-7-21(32)3/h5-8,12,14,17,23-25,30H,4,9-11,13,15-16,18-19H2,1-3H3/t24-,25-,30+/m0/s1
• InChIKey: XALDSSITLHLMCK-SAGWHXFDSA-N
• XLogP: 6.19
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?

The IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (CID 138485892) is ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(C)cccc2C)c(F)c1.

What is the InChIKey of ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?

The InChIKey is XALDSSITLHLMCK-SAGWHXFDSA-N. The full InChI is InChI=1S/C32H38FN3O3/c1-4-38-31(37)13-9-22-8-12-28(27(33)14-22)35-18-24-15-25(35)16-30(24)39-19-29-26(23-10-11-23)17-34-36(29)32-20(2)6-5-7-21(32)3/h5-8,12,14,17,23-25,30H,4,9-11,13,15-16,18-19H2,1-3H3/t24-,25-,30+/m0/s1.

What are the key properties of ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?

ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 531.67 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138485892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).