2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

C27H26F6N4O3S — CID 139444076

IUPAC2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H26F6N4O3S/c28-19-14-24(41(38,39)36-25-8-9-34-15-35-25)20(29)13-23(19)40-22-7-6-16(12-21(22)37-10-1-2-11-37)17-4-3-5-18(26(17)30)27(31,32)33/h3-5,8-9,13-16,21-22H,1-2,6-7,10-12H2,(H,34,35,36)/t16-,21-,22-/m0/s1
InChIKeyNDHMDQVSDUZDON-SSKFGXFMSA-N
MW600.59 g/mol
LogP5.89
Rot. Bonds7

About 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139444076) has the molecular formula C27H26F6N4O3S and a molecular weight of 600.59 g/mol. Its IUPAC name is 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139444076
Molecular FormulaC27H26F6N4O3S
Molecular Weight600.59 g/mol
Exact Mass600.16
IUPAC Name2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H26F6N4O3S/c28-19-14-24(41(38,39)36-25-8-9-34-15-35-25)20(29)13-23(19)40-22-7-6-16(12-21(22)37-10-1-2-11-37)17-4-3-5-18(26(17)30)27(31,32)33/h3-5,8-9,13-16,21-22H,1-2,6-7,10-12H2,(H,34,35,36)/t16-,21-,22-/m0/s1
InChIKeyNDHMDQVSDUZDON-SSKFGXFMSA-N
XLogP5.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145982034
US10457654, Example 239
CID 134429964
US11028075, Example 61
CID 139433460
US11028075, Example 56
CID 139433511
US11028075, Example 60
CID 139433529
US11028075, Example 64
CID 139433556
US11028075, Example 5
CID 139433605
US11028075, Example 47
CID 139433613
US11028075, Example 67
CID 139433638
US11028075, Example 2
CID 139433665
US11028075, Example 63
CID 139433716
US11028075, Example 66
CID 139433736

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 139444076) is 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3F)C[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is NDHMDQVSDUZDON-SSKFGXFMSA-N. The full InChI is InChI=1S/C27H26F6N4O3S/c28-19-14-24(41(38,39)36-25-8-9-34-15-35-25)20(29)13-23(19)40-22-7-6-16(12-21(22)37-10-1-2-11-37)17-4-3-5-18(26(17)30)27(31,32)33/h3-5,8-9,13-16,21-22H,1-2,6-7,10-12H2,(H,34,35,36)/t16-,21-,22-/m0/s1.
What are the key properties of 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 600.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(1S,2S,4S)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).