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

C27H27ClFN3O3 — CID 138471119

About 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471119) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138471119
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• SMILES: Cc1cccc(Cl)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C27H27ClFN3O3/c1-15-3-2-4-22(28)26(15)32-24(21(12-30-32)16-5-6-16)14-35-25-11-19-9-17(25)13-31(19)18-7-8-20(27(33)34)23(29)10-18/h2-4,7-8,10,12,16-17,19,25H,5-6,9,11,13-14H2,1H3,(H,33,34)/t17-,19-,25+/m0/s1
• InChIKey: MBXQPAWQZPADOP-FXJWSJNKSA-N
• XLogP: 5.73
• 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	495.98
LogP ≤ 5	5.73
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-methylphenyl)-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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471119) is 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is Cc1cccc(Cl)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(C(=O)O)c(F)c1.

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

The InChIKey is MBXQPAWQZPADOP-FXJWSJNKSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-15-3-2-4-22(28)26(15)32-24(21(12-30-32)16-5-6-16)14-35-25-11-19-9-17(25)13-31(19)18-7-8-20(27(33)34)23(29)10-18/h2-4,7-8,10,12,16-17,19,25H,5-6,9,11,13-14H2,1H3,(H,33,34)/t17-,19-,25+/m0/s1.

What are the key properties of 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid has a molecular weight of 495.98 g/mol, XLogP of 5.73, 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-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).