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

C46H56Cl2F2N8O6S2 — CID 157436387

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

[(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 157436387) has the molecular formula C46H56Cl2F2N8O6S2 and a molecular weight of 990.04 g/mol. Its IUPAC name is [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

• Compound Name: [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
• PubChem CID: 157436387
• Molecular Formula: C46H56Cl2F2N8O6S2
• Molecular Weight: 990.04 g/mol
• Exact Mass: 988.31
• IUPAC Name: [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
• SMILES: O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
• InChI: InChI=1S/2C23H28ClFN4O3S/c2*24-18-7-23(33(31,32)12-14-5-6-26-13-27-14)19(25)8-21(18)28-20-3-1-2-4-22(20)29-9-15-16(10-29)17(15)11-30/h2*5-8,13,15-17,20,22,28,30H,1-4,9-12H2/t2*15-,16+,17?,20-,22-/m10/s1
• InChIKey: BRDQBLANTIKUPA-HLYFTWHCSA-N
• XLogP: 6.27
• TPSA: 190.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 157436387) is [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

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

The canonical SMILES for [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F.

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

The InChIKey is BRDQBLANTIKUPA-HLYFTWHCSA-N. The full InChI is InChI=1S/2C23H28ClFN4O3S/c2*24-18-7-23(33(31,32)12-14-5-6-26-13-27-14)19(25)8-21(18)28-20-3-1-2-4-22(20)29-9-15-16(10-29)17(15)11-30/h2*5-8,13,15-17,20,22,28,30H,1-4,9-12H2/t2*15-,16+,17?,20-,22-/m10/s1.

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

[(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 990.04 g/mol, XLogP of 6.27, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S)-3-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 157436387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).