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

C26H24ClF2N3O3 — CID 138471136

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

4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471136) has the molecular formula C26H24ClF2N3O3 and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138471136
• Molecular Formula: C26H24ClF2N3O3
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-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]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)cc1F
• InChI: InChI=1S/C26H24ClF2N3O3/c27-18-2-1-3-19(28)24(18)25-23(13-4-5-13)21(30-31-25)12-35-22-10-16-8-14(22)11-32(16)15-6-7-17(26(33)34)20(29)9-15/h1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,30,31)(H,33,34)/t14-,16-,22+/m0/s1
• InChIKey: HBDGAIZQSIHQTL-KHJUTWJGSA-N
• XLogP: 5.77
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471136) is 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-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-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-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]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)cc1F.

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

The InChIKey is HBDGAIZQSIHQTL-KHJUTWJGSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c27-18-2-1-3-19(28)24(18)25-23(13-4-5-13)21(30-31-25)12-35-22-10-16-8-14(22)11-32(16)15-6-7-17(26(33)34)20(29)9-15/h1-3,6-7,9,13-14,16,22H,4-5,8,10-12H2,(H,30,31)(H,33,34)/t14-,16-,22+/m0/s1.

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

4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-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 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).