[(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

C23H28ClFN4O3S — CID 157436388

IUPAC[(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
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
InChIInChI=1S/C23H28ClFN4O3S/c24-18-7-23(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/h5-8,13,15-17,20,22,28,30H,1-4,9-12H2/t15-,16+,17?,20-,22-/m1/s1
InChIKeyNWXWYWFFOPWHCO-VXVIBOHLSA-N
MW495.02 g/mol
LogP3.14
Rot. Bonds7

About [(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-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 157436388) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is [(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-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID157436388
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC Name[(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
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
InChIInChI=1S/C23H28ClFN4O3S/c24-18-7-23(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/h5-8,13,15-17,20,22,28,30H,1-4,9-12H2/t15-,16+,17?,20-,22-/m1/s1
InChIKeyNWXWYWFFOPWHCO-VXVIBOHLSA-N
XLogP3.14
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

US10457654, Example 151
CID 134429627
US10457654, Example 183
CID 134429651
US10457654, Example 185
CID 134429659
US10457654, Example 222
CID 134429687
US10457654, Example 221
CID 134429689
US10457654, Example 152
CID 134429631
US10457654, Example 184
CID 134429652
US10457654, Example 182
CID 134429655
5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134438332
5-chloro-2-fluoro-4-[[(1R,2R)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134438333
5-chloro-2-fluoro-4-[[(1R,2R)-2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134438334
5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 146883509

Frequently Asked Questions

What is the IUPAC name of [(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-[(1R,2R)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 157436388) is [(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-[(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-[(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.
What is the InChIKey of [(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 NWXWYWFFOPWHCO-VXVIBOHLSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c24-18-7-23(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/h5-8,13,15-17,20,22,28,30H,1-4,9-12H2/t15-,16+,17?,20-,22-/m1/s1.
What are the key properties of [(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-[(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 495.02 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 157436388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).