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

C22H24ClF3N4O2S — CID 159025815

IUPAC2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3C(C2)C3(F)F)cc1F
InChIInChI=1S/C22H24ClF3N4O2S/c23-16-7-21(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/h5-8,12,14-15,18,20,29H,1-4,9-11H2/t14?,15?,18-,20-/m1/s1
InChIKeyDSBMHTCIMJILFZ-XUGKHLCVSA-N
MW500.97 g/mol
LogP4.16
Rot. Bonds6

About 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-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline (PubChem CID 159025815) has the molecular formula C22H24ClF3N4O2S and a molecular weight of 500.97 g/mol. Its IUPAC name is 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 Name2-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 CID159025815
Molecular FormulaC22H24ClF3N4O2S
Molecular Weight500.97 g/mol
Exact Mass500.13
IUPAC Name2-chloro-N-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3C(C2)C3(F)F)cc1F
InChIInChI=1S/C22H24ClF3N4O2S/c23-16-7-21(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/h5-8,12,14-15,18,20,29H,1-4,9-11H2/t14?,15?,18-,20-/m1/s1
InChIKeyDSBMHTCIMJILFZ-XUGKHLCVSA-N
XLogP4.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
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(R)-5-chloro-2-(4-(2-chloro-4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-cyclopropylpyrimidine
CID 118883510
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US10457654, Example 183
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US10457654, Example 234
CID 134429697
US10457654, Example 233
CID 134429698
US10457654, Example 112
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CID 134438245
US10457654, Example 108
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Frequently Asked Questions

What is the IUPAC name of 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-[(1R,2R)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)aniline (CID 159025815) is 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-[(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-[(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.
What is the InChIKey of 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 DSBMHTCIMJILFZ-XUGKHLCVSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2S/c23-16-7-21(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/h5-8,12,14-15,18,20,29H,1-4,9-11H2/t14?,15?,18-,20-/m1/s1.
What are the key properties of 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-[(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 500.97 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 159025815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).