3-chloro-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

C25H15ClF4N6O2S2 — CID 154954577

IUPAC3-chloro-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
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(Cl)c3F)c2F)n1
InChIInChI=1S/C25H15ClF4N6O2S2/c1-31-25-32-10-9-17(34-25)22-21(35-24(39-22)18-8-5-12(27)11-33-18)13-3-2-4-16(19(13)29)36-40(37,38)23-15(28)7-6-14(26)20(23)30/h2-11,36H,1H3,(H,31,32,34)
InChIKeyOCPHSPPAJCECCS-UHFFFAOYSA-N
MW607.01 g/mol
LogP6.38
Rot. Bonds7

About 3-chloro-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

3-chloro-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 154954577) has the molecular formula C25H15ClF4N6O2S2 and a molecular weight of 607.01 g/mol. Its IUPAC name is 3-chloro-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 Name3-chloro-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 CID154954577
Molecular FormulaC25H15ClF4N6O2S2
Molecular Weight607.01 g/mol
Exact Mass606.03
IUPAC Name3-chloro-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
SMILESCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(Cl)c3F)c2F)n1
InChIInChI=1S/C25H15ClF4N6O2S2/c1-31-25-32-10-9-17(34-25)22-21(35-24(39-22)18-8-5-12(27)11-33-18)13-3-2-4-16(19(13)29)36-40(37,38)23-15(28)7-6-14(26)20(23)30/h2-11,36H,1H3,(H,31,32,34)
InChIKeyOCPHSPPAJCECCS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-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 3-chloro-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 154954577) is 3-chloro-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 3-chloro-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 3-chloro-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)ccc(Cl)c3F)c2F)n1.
What is the InChIKey of 3-chloro-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 OCPHSPPAJCECCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF4N6O2S2/c1-31-25-32-10-9-17(34-25)22-21(35-24(39-22)18-8-5-12(27)11-33-18)13-3-2-4-16(19(13)29)36-40(37,38)23-15(28)7-6-14(26)20(23)30/h2-11,36H,1H3,(H,31,32,34).
What are the key properties of 3-chloro-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?
3-chloro-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 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 3-chloro-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 154954577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).