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]-3-fluorobenzoic acid

C26H22Cl2FN3O4 — CID 138485840

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]-3-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]-3-fluorobenzoic acid (PubChem CID 138485840) 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]-3-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]-3-fluorobenzoic acid
• PubChem CID: 138485840
• 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]-3-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)c(F)c1
• InChI: InChI=1S/C26H22Cl2FN3O4/c27-18-2-1-3-19(28)24(18)32-22(17(11-30-32)13-4-5-13)12-36-23-10-15-9-16(23)25(33)31(15)21-7-6-14(26(34)35)8-20(21)29/h1-3,6-8,11,13,15-16,23H,4-5,9-10,12H2,(H,34,35)/t15-,16+,23+/m0/s1
• InChIKey: MEICGKRMWVBZII-NXHTTZLHSA-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]-3-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]-3-fluorobenzoic acid (CID 138485840) 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]-3-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]-3-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]-3-fluorobenzoic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)c(F)c1.

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]-3-fluorobenzoic acid?

The InChIKey is MEICGKRMWVBZII-NXHTTZLHSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4/c27-18-2-1-3-19(28)24(18)32-22(17(11-30-32)13-4-5-13)12-36-23-10-15-9-16(23)25(33)31(15)21-7-6-14(26(34)35)8-20(21)29/h1-3,6-8,11,13,15-16,23H,4-5,9-10,12H2,(H,34,35)/t15-,16+,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]-3-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]-3-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]-3-fluorobenzoic acid is sourced from PubChem (CID 138485840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).