2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C30H19F3N6O2S2 — CID 154954791

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cccnc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C30H19F3N6O2S2/c31-21-11-5-12-22(32)28(21)43(40,41)39-23-13-4-10-20(25(23)33)26-27(42-29(38-26)18-7-2-1-3-8-18)24-14-16-35-30(37-24)36-19-9-6-15-34-17-19/h1-17,39H,(H,35,36,37)
InChIKeyUYAIFLOXHBEIGZ-UHFFFAOYSA-N
MW616.65 g/mol
LogP7.29
Rot. Bonds8

About 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 154954791) has the molecular formula C30H19F3N6O2S2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID154954791
Molecular FormulaC30H19F3N6O2S2
Molecular Weight616.65 g/mol
Exact Mass616.10
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cccnc3)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C30H19F3N6O2S2/c31-21-11-5-12-22(32)28(21)43(40,41)39-23-13-4-10-20(25(23)33)26-27(42-29(38-26)18-7-2-1-3-8-18)24-14-16-35-30(37-24)36-19-9-6-15-34-17-19/h1-17,39H,(H,35,36,37)
InChIKeyUYAIFLOXHBEIGZ-UHFFFAOYSA-N
XLogP7.29
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 154954791) is 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Nc3cccnc3)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is UYAIFLOXHBEIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N6O2S2/c31-21-11-5-12-22(32)28(21)43(40,41)39-23-13-4-10-20(25(23)33)26-27(42-29(38-26)18-7-2-1-3-8-18)24-14-16-35-30(37-24)36-19-9-6-15-34-17-19/h1-17,39H,(H,35,36,37).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 616.65 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[2-phenyl-5-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154954791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).