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

C31H34Cl2N4O5S — CID 163431114

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

1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone (PubChem CID 163431114) has the molecular formula C31H34Cl2N4O5S and a molecular weight of 645.61 g/mol. Its IUPAC name is 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone.

Molecular Properties

• Compound Name: 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone
• PubChem CID: 163431114
• Molecular Formula: C31H34Cl2N4O5S
• Molecular Weight: 645.61 g/mol
• Exact Mass: 644.16
• IUPAC Name: 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone
• SMILES: O=C(CS(=O)(=O)C1CCOCC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cn1
• InChI: InChI=1S/C31H34Cl2N4O5S/c32-25-2-1-3-26(33)31(25)37-28(24(15-35-37)19-4-5-19)17-42-30-13-22-12-20(30)16-36(22)21-6-7-27(34-14-21)29(38)18-43(39,40)23-8-10-41-11-9-23/h1-3,6-7,14-15,19-20,22-23,30H,4-5,8-13,16-18H2/t20-,22-,30+/m0/s1
• InChIKey: AQOKLQFTDMZZNE-LPYGGDLBSA-N
• XLogP: 5.41
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone (CID 163431114) is 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone.

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

The canonical SMILES for 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone is O=C(CS(=O)(=O)C1CCOCC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cn1.

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

The InChIKey is AQOKLQFTDMZZNE-LPYGGDLBSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5S/c32-25-2-1-3-26(33)31(25)37-28(24(15-35-37)19-4-5-19)17-42-30-13-22-12-20(30)16-36(22)21-6-7-27(34-14-21)29(38)18-43(39,40)23-8-10-41-11-9-23/h1-3,6-7,14-15,19-20,22-23,30H,4-5,8-13,16-18H2/t20-,22-,30+/m0/s1.

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

1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone has a molecular weight of 645.61 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone is sourced from PubChem (CID 163431114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).