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

C25H16F4N6O2S2 — CID 147115427

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H16F4N6O2S2/c1-30-25-31-11-10-18(33-25)22-21(34-24(38-22)19-9-8-13(26)12-32-19)14-4-2-7-17(20(14)29)35-39(36,37)23-15(27)5-3-6-16(23)28/h2-12,35H,1H3,(H,30,31,33)
InChIKeyBNICJTMLJBISSR-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.73
Rot. Bonds7

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

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 147115427) has the molecular formula C25H16F4N6O2S2 and a molecular weight of 572.57 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID147115427
Molecular FormulaC25H16F4N6O2S2
Molecular Weight572.57 g/mol
Exact Mass572.07
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H16F4N6O2S2/c1-30-25-31-11-10-18(33-25)22-21(34-24(38-22)19-9-8-13(26)12-32-19)14-4-2-7-17(20(14)29)35-39(36,37)23-15(27)5-3-6-16(23)28/h2-12,35H,1H3,(H,30,31,33)
InChIKeyBNICJTMLJBISSR-UHFFFAOYSA-N
XLogP5.73
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.73
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-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 147115427) is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is BNICJTMLJBISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O2S2/c1-30-25-31-11-10-18(33-25)22-21(34-24(38-22)19-9-8-13(26)12-32-19)14-4-2-7-17(20(14)29)35-39(36,37)23-15(27)5-3-6-16(23)28/h2-12,35H,1H3,(H,30,31,33).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 572.57 g/mol, XLogP of 5.73, 7 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-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 147115427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).