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

C25H15ClF4N6O2S2 — CID 154954576

IUPACN-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H15ClF4N6O2S2/c1-31-25-33-6-5-18(34-25)22-21(35-24(39-22)12-7-14(27)11-32-10-12)15-8-13(26)9-19(20(15)30)36-40(37,38)23-16(28)3-2-4-17(23)29/h2-11,36H,1H3,(H,31,33,34)
InChIKeyBERXFXYJAQNOFS-UHFFFAOYSA-N
MW607.01 g/mol
LogP6.38
Rot. Bonds7

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

N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154954576) has the molecular formula C25H15ClF4N6O2S2 and a molecular weight of 607.01 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154954576
Molecular FormulaC25H15ClF4N6O2S2
Molecular Weight607.01 g/mol
Exact Mass606.03
IUPAC NameN-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
SMILESCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H15ClF4N6O2S2/c1-31-25-33-6-5-18(34-25)22-21(35-24(39-22)12-7-14(27)11-32-10-12)15-8-13(26)9-19(20(15)30)36-40(37,38)23-16(28)3-2-4-17(23)29/h2-11,36H,1H3,(H,31,33,34)
InChIKeyBERXFXYJAQNOFS-UHFFFAOYSA-N
XLogP6.38
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (CID 154954576) is N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is BERXFXYJAQNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF4N6O2S2/c1-31-25-33-6-5-18(34-25)22-21(35-24(39-22)12-7-14(27)11-32-10-12)15-8-13(26)9-19(20(15)30)36-40(37,38)23-16(28)3-2-4-17(23)29/h2-11,36H,1H3,(H,31,33,34).
What are the key properties of N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?
N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 607.01 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154954576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).