methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

C27H26Cl2FN3O3 — CID 138471107

About methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (PubChem CID 138471107) has the molecular formula C27H26Cl2FN3O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
• PubChem CID: 138471107
• Molecular Formula: C27H26Cl2FN3O3
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.13
• IUPAC Name: methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-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(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F
• InChI: InChI=1S/C27H26Cl2FN3O3/c1-35-27(34)19-8-7-17(10-23(19)30)32-13-15-9-18(32)11-25(15)36-14-24-20(12-31-33(24)16-5-6-16)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/t15-,18-,25+/m0/s1
• InChIKey: HCLJNFJVWSABGZ-NNSISHGFSA-N
• XLogP: 6.30
• 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	530.43
LogP ≤ 5	6.30
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-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (CID 138471107) is methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-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-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-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(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F.

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

The InChIKey is HCLJNFJVWSABGZ-NNSISHGFSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O3/c1-35-27(34)19-8-7-17(10-23(19)30)32-13-15-9-18(32)11-25(15)36-14-24-20(12-31-33(24)16-5-6-16)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/t15-,18-,25+/m0/s1.

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

methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate has a molecular weight of 530.43 g/mol, XLogP of 6.30, 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-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 138471107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).