4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid

C26H23Cl2F2N3O3 — CID 138471125

About 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid

4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid (PubChem CID 138471125) has the molecular formula C26H23Cl2F2N3O3 and a molecular weight of 534.39 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid
• PubChem CID: 138471125
• Molecular Formula: C26H23Cl2F2N3O3
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.11
• IUPAC Name: 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid
• SMILES: O=C(O)c1c(F)cc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F
• InChI: InChI=1S/C26H23Cl2F2N3O3/c27-18-4-13(12-1-2-12)5-19(28)24(18)22-6-15(31-32-22)11-36-23-9-16-3-14(23)10-33(16)17-7-20(29)25(26(34)35)21(30)8-17/h4-8,12,14,16,23H,1-3,9-11H2,(H,31,32)(H,34,35)/t14-,16-,23+/m0/s1
• InChIKey: ZTYGOZAPWUXOKE-LZDHAAFVSA-N
• XLogP: 6.42
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	6.42
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-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid?

The IUPAC name of 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid (CID 138471125) is 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid.

What is the SMILES notation for 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid?

The canonical SMILES for 4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F.

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

The InChIKey is ZTYGOZAPWUXOKE-LZDHAAFVSA-N. The full InChI is InChI=1S/C26H23Cl2F2N3O3/c27-18-4-13(12-1-2-12)5-19(28)24(18)22-6-15(31-32-22)11-36-23-9-16-3-14(23)10-33(16)17-7-20(29)25(26(34)35)21(30)8-17/h4-8,12,14,16,23H,1-3,9-11H2,(H,31,32)(H,34,35)/t14-,16-,23+/m0/s1.

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

4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid has a molecular weight of 534.39 g/mol, XLogP of 6.42, 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-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 138471125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).