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

C26H24Cl2FN3O3 — CID 138471138

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

4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471138) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138471138
• Molecular Formula: C26H24Cl2FN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.12
• IUPAC Name: 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F
• InChI: InChI=1S/C26H24Cl2FN3O3/c27-20-2-1-3-21(28)25(20)19-11-30-32(15-4-5-15)23(19)13-35-24-10-17-8-14(24)12-31(17)16-6-7-18(26(33)34)22(29)9-16/h1-3,6-7,9,11,14-15,17,24H,4-5,8,10,12-13H2,(H,33,34)/t14-,17-,24+/m0/s1
• InChIKey: UQBFZVAPBHDEDK-ZSCHSRKISA-N
• XLogP: 6.21
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471138) is 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F.

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

The InChIKey is UQBFZVAPBHDEDK-ZSCHSRKISA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c27-20-2-1-3-21(28)25(20)19-11-30-32(15-4-5-15)23(19)13-35-24-10-17-8-14(24)12-31(17)16-6-7-18(26(33)34)22(29)9-16/h1-3,6-7,9,11,14-15,17,24H,4-5,8,10,12-13H2,(H,33,34)/t14-,17-,24+/m0/s1.

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

4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 516.40 g/mol, XLogP of 6.21, 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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).