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

C26H22Cl2FN3O4 — CID 138485836

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

4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138485836) has the molecular formula C26H22Cl2FN3O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138485836
• Molecular Formula: C26H22Cl2FN3O4
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.10
• IUPAC Name: 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C26H22Cl2FN3O4/c27-19-2-1-3-20(28)24(19)32-22(18(11-30-32)13-4-5-13)12-36-23-10-15-8-17(23)25(33)31(15)14-6-7-16(26(34)35)21(29)9-14/h1-3,6-7,9,11,13,15,17,23H,4-5,8,10,12H2,(H,34,35)/t15-,17+,23+/m0/s1
• InChIKey: FFUMJBGLRQPIGV-XSSDXNQZSA-N
• XLogP: 5.60
• TPSA: 84.66 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	530.38
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138485836) is 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.

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

The InChIKey is FFUMJBGLRQPIGV-XSSDXNQZSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4/c27-19-2-1-3-20(28)24(19)32-22(18(11-30-32)13-4-5-13)12-36-23-10-15-8-17(23)25(33)31(15)14-6-7-16(26(34)35)21(29)9-14/h1-3,6-7,9,11,13,15,17,23H,4-5,8,10,12H2,(H,34,35)/t15-,17+,23+/m0/s1.

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

4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 530.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138485836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).