2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide

C27H28F5N5O3S — CID 139433460

IUPAC2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H28F5N5O3S/c28-20-15-25(41(38,39)36-26-8-9-33-16-34-26)21(29)14-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1
InChIKeyOEKDNHTVINZMTM-OEOAZWSVSA-N
MW597.61 g/mol
LogP5.67
Rot. Bonds8

About 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide

2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide (PubChem CID 139433460) has the molecular formula C27H28F5N5O3S and a molecular weight of 597.61 g/mol. Its IUPAC name is 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide
PubChem CID139433460
Molecular FormulaC27H28F5N5O3S
Molecular Weight597.61 g/mol
Exact Mass597.18
IUPAC Name2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H28F5N5O3S/c28-20-15-25(41(38,39)36-26-8-9-33-16-34-26)21(29)14-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1
InChIKeyOEKDNHTVINZMTM-OEOAZWSVSA-N
XLogP5.67
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide (CID 139433460) is 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is OEKDNHTVINZMTM-OEOAZWSVSA-N. The full InChI is InChI=1S/C27H28F5N5O3S/c28-20-15-25(41(38,39)36-26-8-9-33-16-34-26)21(29)14-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)40-27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1.
What are the key properties of 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide?
2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 597.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 139433460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).