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

C24H16F3N7O2S2 — CID 148707723

IUPAC2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3cncnc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H16F3N7O2S2/c1-28-24-31-9-8-18(32-24)21-20(33-23(37-21)13-10-29-12-30-11-13)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-12,34H,1H3,(H,28,31,32)
InChIKeyNWPPLTYDBYVECQ-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.98
Rot. Bonds7

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

2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 148707723) has the molecular formula C24H16F3N7O2S2 and a molecular weight of 555.57 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID148707723
Molecular FormulaC24H16F3N7O2S2
Molecular Weight555.57 g/mol
Exact Mass555.08
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3cncnc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H16F3N7O2S2/c1-28-24-31-9-8-18(32-24)21-20(33-23(37-21)13-10-29-12-30-11-13)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-12,34H,1H3,(H,28,31,32)
InChIKeyNWPPLTYDBYVECQ-UHFFFAOYSA-N
XLogP4.98
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 148707723) is 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CNc1nccc(-c2sc(-c3cncnc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is NWPPLTYDBYVECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N7O2S2/c1-28-24-31-9-8-18(32-24)21-20(33-23(37-21)13-10-29-12-30-11-13)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-12,34H,1H3,(H,28,31,32).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 555.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-pyrimidin-5-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 148707723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).