4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

C₂₆H₂₄ClF₂N₃O₃ — CID 138471134

About 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid

4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471134) has the molecular formula C₂₆H₂₄ClF₂N₃O₃ and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138471134
• Molecular Formula: C₂₆H₂₄ClF₂N₃O₃
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-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(C3CC3)cnn2-c2c(F)cccc2Cl)cc1F
• InChI: InChI=1S/C26H24ClF2N3O3/c27-20-2-1-3-21(28)25(20)32-23(19(11-30-32)14-4-5-14)13-35-24-10-17-8-15(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)/t15-,17-,24+/m0/s1
• InChIKey: LNFNZTRGLPIIBC-OWWADGOUSA-N
• XLogP: 5.56
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.56
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-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471134) is 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-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-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-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(C3CC3)cnn2-c2c(F)cccc2Cl)cc1F.

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

The InChIKey is LNFNZTRGLPIIBC-OWWADGOUSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c27-20-2-1-3-21(28)25(20)32-23(19(11-30-32)14-4-5-14)13-35-24-10-17-8-15(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)/t15-,17-,24+/m0/s1.

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

4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 499.95 g/mol, XLogP of 5.56, 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-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138471134 — identifiers, structure, computed properties (public domain)

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