3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid

C29H31ClFN3O3 — CID 138471172

About 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid

3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471172) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
• PubChem CID: 138471172
• Molecular Formula: C29H31ClFN3O3
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
• SMILES: Cc1cccc(Cl)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(CCC(=O)O)cc1F
• InChI: InChI=1S/C29H31ClFN3O3/c1-17-3-2-4-23(30)29(17)34-26(22(14-32-34)19-7-8-19)16-37-27-13-21-12-20(27)15-33(21)25-9-5-18(11-24(25)31)6-10-28(35)36/h2-5,9,11,14,19-21,27H,6-8,10,12-13,15-16H2,1H3,(H,35,36)/t20-,21-,27+/m0/s1
• InChIKey: RFNUPWWHRQAWCU-NOMHHCBYSA-N
• XLogP: 6.05
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471172) is 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is Cc1cccc(Cl)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(CCC(=O)O)cc1F.

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

The InChIKey is RFNUPWWHRQAWCU-NOMHHCBYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-17-3-2-4-23(30)29(17)34-26(22(14-32-34)19-7-8-19)16-37-27-13-21-12-20(27)15-33(21)25-9-5-18(11-24(25)31)6-10-28(35)36/h2-5,9,11,14,19-21,27H,6-8,10,12-13,15-16H2,1H3,(H,35,36)/t20-,21-,27+/m0/s1.

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

3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 524.04 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).