2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline

C44H48Cl2F6N8O4S2 — CID 159025814

About 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline

2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline (PubChem CID 159025814) has the molecular formula C44H48Cl2F6N8O4S2 and a molecular weight of 1001.95 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline
• PubChem CID: 159025814
• Molecular Formula: C44H48Cl2F6N8O4S2
• Molecular Weight: 1001.95 g/mol
• Exact Mass: 1000.25
• IUPAC Name: 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline
• SMILES: O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3C(C2)C3(F)F)cc1F.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(C2)C3(F)F)cc1F
• InChI: InChI=1S/2C22H24ClF3N4O2S/c2*23-16-7-21(33(31,32)11-13-5-6-27-12-28-13)17(24)8-19(16)29-18-3-1-2-4-20(18)30-9-14-15(10-30)22(14,25)26/h2*5-8,12,14-15,18,20,29H,1-4,9-11H2/t2*14?,15?,18-,20-/m10/s1
• InChIKey: JUGOXQRDJOGFJJ-OJSYAJHNSA-N
• XLogP: 8.33
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.95
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline?

The IUPAC name of 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline (CID 159025814) is 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline.

What is the SMILES notation for 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline?

The canonical SMILES for 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline is O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3C(C2)C3(F)F)cc1F.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(C2)C3(F)F)cc1F.

What is the InChIKey of 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline?

The InChIKey is JUGOXQRDJOGFJJ-OJSYAJHNSA-N. The full InChI is InChI=1S/2C22H24ClF3N4O2S/c2*23-16-7-21(33(31,32)11-13-5-6-27-12-28-13)17(24)8-19(16)29-18-3-1-2-4-20(18)30-9-14-15(10-30)22(14,25)26/h2*5-8,12,14-15,18,20,29H,1-4,9-11H2/t2*14?,15?,18-,20-/m10/s1.

What are the key properties of 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline?

2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline has a molecular weight of 1001.95 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline;2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 159025814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).