methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

C27H26ClF2N3O3 — CID 138485839

About methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (PubChem CID 138485839) has the molecular formula C27H26ClF2N3O3 and a molecular weight of 513.97 g/mol. Its IUPAC name is methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
• PubChem CID: 138485839
• Molecular Formula: C27H26ClF2N3O3
• Molecular Weight: 513.97 g/mol
• Exact Mass: 513.16
• IUPAC Name: methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(F)cccc2Cl)cc1F
• InChI: InChI=1S/C27H26ClF2N3O3/c1-35-27(34)19-8-7-17(10-23(19)30)32-13-16-9-18(32)11-25(16)36-14-24-20(15-5-6-15)12-31-33(24)26-21(28)3-2-4-22(26)29/h2-4,7-8,10,12,15-16,18,25H,5-6,9,11,13-14H2,1H3/t16-,18-,25+/m0/s1
• InChIKey: UNVSWWLGTNOHQT-XOVJRCOKSA-N
• XLogP: 5.65
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.97
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (CID 138485839) is methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate.

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

The canonical SMILES for methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(F)cccc2Cl)cc1F.

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

The InChIKey is UNVSWWLGTNOHQT-XOVJRCOKSA-N. The full InChI is InChI=1S/C27H26ClF2N3O3/c1-35-27(34)19-8-7-17(10-23(19)30)32-13-16-9-18(32)11-25(16)36-14-24-20(15-5-6-15)12-31-33(24)26-21(28)3-2-4-22(26)29/h2-4,7-8,10,12,15-16,18,25H,5-6,9,11,13-14H2,1H3/t16-,18-,25+/m0/s1.

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

methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate has a molecular weight of 513.97 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 138485839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).