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

C27H20F4N6O2S2 — CID 148791621

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C27H20F4N6O2S2/c1-14(2)34-27-33-10-9-21(35-27)24-23(36-26(40-24)15-11-16(28)13-32-12-15)17-5-3-8-20(22(17)31)37-41(38,39)25-18(29)6-4-7-19(25)30/h3-14,37H,1-2H3,(H,33,34,35)
InChIKeyOMGZREOOKOLQAI-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.51
Rot. Bonds8

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

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 148791621) has the molecular formula C27H20F4N6O2S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID148791621
Molecular FormulaC27H20F4N6O2S2
Molecular Weight600.62 g/mol
Exact Mass600.10
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C27H20F4N6O2S2/c1-14(2)34-27-33-10-9-21(35-27)24-23(36-26(40-24)15-11-16(28)13-32-12-15)17-5-3-8-20(22(17)31)37-41(38,39)25-18(29)6-4-7-19(25)30/h3-14,37H,1-2H3,(H,33,34,35)
InChIKeyOMGZREOOKOLQAI-UHFFFAOYSA-N
XLogP6.51
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 ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 148791621) is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)Nc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is OMGZREOOKOLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2S2/c1-14(2)34-27-33-10-9-21(35-27)24-23(36-26(40-24)15-11-16(28)13-32-12-15)17-5-3-8-20(22(17)31)37-41(38,39)25-18(29)6-4-7-19(25)30/h3-14,37H,1-2H3,(H,33,34,35).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 600.62 g/mol, XLogP of 6.51, 8 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-3-pyridinyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 148791621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).