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

C27H20F4N6O2S2 — CID 154954580

IUPACN-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C27H20F4N6O2S2/c1-3-32-27-33-12-11-19(35-27)24-23(36-26(40-24)20-10-8-15(28)13-34-20)16-5-4-6-18(22(16)31)37-41(38,39)25-17(29)9-7-14(2)21(25)30/h4-13,37H,3H2,1-2H3,(H,32,33,35)
InChIKeyJAOYTOLWCWMOPF-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.43
Rot. Bonds8

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

N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 154954580) has the molecular formula C27H20F4N6O2S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
PubChem CID154954580
Molecular FormulaC27H20F4N6O2S2
Molecular Weight600.62 g/mol
Exact Mass600.10
IUPAC NameN-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
InChIInChI=1S/C27H20F4N6O2S2/c1-3-32-27-33-12-11-19(35-27)24-23(36-26(40-24)20-10-8-15(28)13-34-20)16-5-4-6-18(22(16)31)37-41(38,39)25-17(29)9-7-14(2)21(25)30/h4-13,37H,3H2,1-2H3,(H,32,33,35)
InChIKeyJAOYTOLWCWMOPF-UHFFFAOYSA-N
XLogP6.43
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 154954580) is N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is CCNc1nccc(-c2sc(-c3ccc(F)cn3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.
What is the InChIKey of N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The InChIKey is JAOYTOLWCWMOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2S2/c1-3-32-27-33-12-11-19(35-27)24-23(36-26(40-24)20-10-8-15(28)13-34-20)16-5-4-6-18(22(16)31)37-41(38,39)25-17(29)9-7-14(2)21(25)30/h4-13,37H,3H2,1-2H3,(H,32,33,35).
What are the key properties of N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 600.62 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(ethylamino)pyrimidin-4-yl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 154954580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).