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

C26H23Cl2F2N3O3 — CID 138485870

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

4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid (PubChem CID 138485870) has the molecular formula C26H23Cl2F2N3O3 and a molecular weight of 534.39 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid
• PubChem CID: 138485870
• Molecular Formula: C26H23Cl2F2N3O3
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.11
• IUPAC Name: 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid
• SMILES: O=C(O)c1c(F)cc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C26H23Cl2F2N3O3/c27-18-2-1-3-19(28)25(18)33-22(17(10-31-33)13-4-5-13)12-36-23-9-15-6-14(23)11-32(15)16-7-20(29)24(26(34)35)21(30)8-16/h1-3,7-8,10,13-15,23H,4-6,9,11-12H2,(H,34,35)/t14-,15-,23+/m0/s1
• InChIKey: QAVOYPVUTBDRCT-XAPDGSRCSA-N
• XLogP: 6.22
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid (CID 138485870) is 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid.

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

The canonical SMILES for 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.

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

The InChIKey is QAVOYPVUTBDRCT-XAPDGSRCSA-N. The full InChI is InChI=1S/C26H23Cl2F2N3O3/c27-18-2-1-3-19(28)25(18)33-22(17(10-31-33)13-4-5-13)12-36-23-9-15-6-14(23)11-32(15)16-7-20(29)24(26(34)35)21(30)8-16/h1-3,7-8,10,13-15,23H,4-6,9,11-12H2,(H,34,35)/t14-,15-,23+/m0/s1.

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

4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid has a molecular weight of 534.39 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 138485870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).