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

C26H18F4N6O2S2 — CID 154954579

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C26H18F4N6O2S2/c1-13-6-8-16(28)24(20(13)29)40(37,38)36-17-5-3-4-15(21(17)30)22-23(18-10-11-32-26(31-2)34-18)39-25(35-22)19-9-7-14(27)12-33-19/h3-12,36H,1-2H3,(H,31,32,34)
InChIKeyWMUOCOWJQFRARB-UHFFFAOYSA-N
MW586.60 g/mol
LogP6.04
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]-3-methylbenzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 154954579) has the molecular formula C26H18F4N6O2S2 and a molecular weight of 586.60 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]-3-methylbenzenesulfonamide.

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]-3-methylbenzenesulfonamide
PubChem CID154954579
Molecular FormulaC26H18F4N6O2S2
Molecular Weight586.60 g/mol
Exact Mass586.09
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]-3-methylbenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C26H18F4N6O2S2/c1-13-6-8-16(28)24(20(13)29)40(37,38)36-17-5-3-4-15(21(17)30)22-23(18-10-11-32-26(31-2)34-18)39-25(35-22)19-9-7-14(27)12-33-19/h3-12,36H,1-2H3,(H,31,32,34)
InChIKeyWMUOCOWJQFRARB-UHFFFAOYSA-N
XLogP6.04
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]-3-methylbenzenesulfonamide?
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]-3-methylbenzenesulfonamide (CID 154954579) 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]-3-methylbenzenesulfonamide.
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]-3-methylbenzenesulfonamide?
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]-3-methylbenzenesulfonamide is CNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)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]-3-methylbenzenesulfonamide?
The InChIKey is WMUOCOWJQFRARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O2S2/c1-13-6-8-16(28)24(20(13)29)40(37,38)36-17-5-3-4-15(21(17)30)22-23(18-10-11-32-26(31-2)34-18)39-25(35-22)19-9-7-14(27)12-33-19/h3-12,36H,1-2H3,(H,31,32,34).
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]-3-methylbenzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 586.60 g/mol, XLogP of 6.04, 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).