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

C27H27ClFN3O3 — CID 138471122

About 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (PubChem CID 138471122) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• PubChem CID: 138471122
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
• SMILES: Cc1cccc(Cl)c1-c1n[nH]c(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(C(=O)O)c(F)c2)c1C1CC1
• InChI: InChI=1S/C27H27ClFN3O3/c1-14-3-2-4-20(28)24(14)26-25(15-5-6-15)22(30-31-26)13-35-23-11-18-9-16(23)12-32(18)17-7-8-19(27(33)34)21(29)10-17/h2-4,7-8,10,15-16,18,23H,5-6,9,11-13H2,1H3,(H,30,31)(H,33,34)/t16-,18-,23+/m0/s1
• InChIKey: TXPYUKLCJHQTOY-TXBYWVTISA-N
• XLogP: 5.94
• 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	495.98
LogP ≤ 5	5.94
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-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid (CID 138471122) is 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is Cc1cccc(Cl)c1-c1n[nH]c(CO[C@@H]2C[C@@H]3C[C@H]2CN3c2ccc(C(=O)O)c(F)c2)c1C1CC1.

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

The InChIKey is TXPYUKLCJHQTOY-TXBYWVTISA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-14-3-2-4-20(28)24(14)26-25(15-5-6-15)22(30-31-26)13-35-23-11-18-9-16(23)12-32(18)17-7-8-19(27(33)34)21(29)10-17/h2-4,7-8,10,15-16,18,23H,5-6,9,11-13H2,1H3,(H,30,31)(H,33,34)/t16-,18-,23+/m0/s1.

What are the key properties of 4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-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-methylphenyl)-4-cyclopropyl-1H-pyrazol-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 5.94, 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-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138471122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).