4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide

C31H34Cl2N4O5S — CID 138485754

About 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide

4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 138485754) has the molecular formula C31H34Cl2N4O5S and a molecular weight of 645.61 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide
• PubChem CID: 138485754
• Molecular Formula: C31H34Cl2N4O5S
• Molecular Weight: 645.61 g/mol
• Exact Mass: 644.16
• IUPAC Name: 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide
• SMILES: O=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C31H34Cl2N4O5S/c32-26-2-1-3-27(33)30(26)37-28(25(16-34-37)19-4-5-19)18-42-29-15-23-14-21(29)17-36(23)22-8-6-20(7-9-22)31(38)35-43(39,40)24-10-12-41-13-11-24/h1-3,6-9,16,19,21,23-24,29H,4-5,10-15,17-18H2,(H,35,38)/t21-,23-,29+/m0/s1
• InChIKey: WQRGXTVSRCMXPG-HKLKAILGSA-N
• XLogP: 5.48
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide (CID 138485754) is 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide.

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

The canonical SMILES for 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide is O=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1.

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

The InChIKey is WQRGXTVSRCMXPG-HKLKAILGSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5S/c32-26-2-1-3-27(33)30(26)37-28(25(16-34-37)19-4-5-19)18-42-29-15-23-14-21(29)17-36(23)22-8-6-20(7-9-22)31(38)35-43(39,40)24-10-12-41-13-11-24/h1-3,6-9,16,19,21,23-24,29H,4-5,10-15,17-18H2,(H,35,38)/t21-,23-,29+/m0/s1.

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

4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide has a molecular weight of 645.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 138485754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).