3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid

C28H28Cl2FN3O3 — CID 138485916

About 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid

3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid (PubChem CID 138485916) has the molecular formula C28H28Cl2FN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
• PubChem CID: 138485916
• Molecular Formula: C28H28Cl2FN3O3
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C28H28Cl2FN3O3/c29-22-2-1-3-23(30)28(22)34-25(21(13-32-34)16-4-5-16)15-37-26-12-20-10-18(26)14-33(20)19-8-6-17(24(31)11-19)7-9-27(35)36/h1-3,6,8,11,13,16,18,20,26H,4-5,7,9-10,12,14-15H2,(H,35,36)/t18-,20-,26+/m0/s1
• InChIKey: DMFOREAXJKUWPM-STTRJGPESA-N
• XLogP: 6.40
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid (CID 138485916) is 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.

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

The InChIKey is DMFOREAXJKUWPM-STTRJGPESA-N. The full InChI is InChI=1S/C28H28Cl2FN3O3/c29-22-2-1-3-23(30)28(22)34-25(21(13-32-34)16-4-5-16)15-37-26-12-20-10-18(26)14-33(20)19-8-6-17(24(31)11-19)7-9-27(35)36/h1-3,6,8,11,13,16,18,20,26H,4-5,7,9-10,12,14-15H2,(H,35,36)/t18-,20-,26+/m0/s1.

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

3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 544.45 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 138485916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).