2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide

C25H26F6N6O3S — CID 167358723

IUPAC2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
SMILESCCC(F)(F)CS(=O)(=O)Nc1c(F)cc(Oc2nc(C)ccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChIInChI=1S/C25H26F6N6O3S/c1-3-25(30,31)12-41(38,39)37-22-17(27)9-19(20(28)21(22)29)40-23-16(5-4-13(2)34-23)18-6-7-33-24(36-18)35-15-8-14(26)10-32-11-15/h4-7,9,14-15,32,37H,3,8,10-12H2,1-2H3,(H,33,35,36)/t14-,15-/m0/s1
InChIKeyIEDLHZRHEPFGRN-GJZGRUSLSA-N
MW604.58 g/mol
LogP4.96
Rot. Bonds10

About 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide

2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide (PubChem CID 167358723) has the molecular formula C25H26F6N6O3S and a molecular weight of 604.58 g/mol. Its IUPAC name is 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
PubChem CID167358723
Molecular FormulaC25H26F6N6O3S
Molecular Weight604.58 g/mol
Exact Mass604.17
IUPAC Name2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
SMILESCCC(F)(F)CS(=O)(=O)Nc1c(F)cc(Oc2nc(C)ccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChIInChI=1S/C25H26F6N6O3S/c1-3-25(30,31)12-41(38,39)37-22-17(27)9-19(20(28)21(22)29)40-23-16(5-4-13(2)34-23)18-6-7-33-24(36-18)35-15-8-14(26)10-32-11-15/h4-7,9,14-15,32,37H,3,8,10-12H2,1-2H3,(H,33,35,36)/t14-,15-/m0/s1
InChIKeyIEDLHZRHEPFGRN-GJZGRUSLSA-N
XLogP4.96
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The IUPAC name of 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide (CID 167358723) is 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide is CCC(F)(F)CS(=O)(=O)Nc1c(F)cc(Oc2nc(C)ccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.
What is the InChIKey of 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
The InChIKey is IEDLHZRHEPFGRN-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H26F6N6O3S/c1-3-25(30,31)12-41(38,39)37-22-17(27)9-19(20(28)21(22)29)40-23-16(5-4-13(2)34-23)18-6-7-33-24(36-18)35-15-8-14(26)10-32-11-15/h4-7,9,14-15,32,37H,3,8,10-12H2,1-2H3,(H,33,35,36)/t14-,15-/m0/s1.
What are the key properties of 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide?
2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide has a molecular weight of 604.58 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-6-methyl-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 167358723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).