4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide

C31H31Cl2FN4O4S — CID 142545457

About 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide

4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide (PubChem CID 142545457) has the molecular formula C31H31Cl2FN4O4S and a molecular weight of 645.58 g/mol. Its IUPAC name is 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide
• PubChem CID: 142545457
• Molecular Formula: C31H31Cl2FN4O4S
• Molecular Weight: 645.58 g/mol
• Exact Mass: 644.14
• IUPAC Name: 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide
• SMILES: O=C(NSC1CCOCC1)c1ccc(N2C(=O)C3CC2CC3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C31H31Cl2FN4O4S/c32-24-2-1-3-25(33)29(24)38-27(23(15-35-38)17-4-5-17)16-42-28-14-19-12-22(28)31(40)37(19)18-6-7-21(26(34)13-18)30(39)36-43-20-8-10-41-11-9-20/h1-3,6-7,13,15,17,19-20,22,28H,4-5,8-12,14,16H2,(H,36,39)
• InChIKey: WNSKGHQKRVCVAN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide?

The IUPAC name of 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide (CID 142545457) is 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide.

What is the SMILES notation for 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide?

The canonical SMILES for 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide is O=C(NSC1CCOCC1)c1ccc(N2C(=O)C3CC2CC3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.

What is the InChIKey of 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide?

The InChIKey is WNSKGHQKRVCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O4S/c32-24-2-1-3-25(33)29(24)38-27(23(15-35-38)17-4-5-17)16-42-28-14-19-12-22(28)31(40)37(19)18-6-7-21(26(34)13-18)30(39)36-43-20-8-10-41-11-9-20/h1-3,6-7,13,15,17,19-20,22,28H,4-5,8-12,14,16H2,(H,36,39).

What are the key properties of 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide?

4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide has a molecular weight of 645.58 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfanyl)benzamide is sourced from PubChem (CID 142545457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).