2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C26H16F3N5OS — CID 58236770

IUPAC2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ncsc2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C26H16F3N5OS/c27-16-5-2-7-18(13-16)33-26-30-11-10-21(34-26)24-23(31-14-36-24)15-4-1-6-17(12-15)32-25(35)22-19(28)8-3-9-20(22)29/h1-14H,(H,32,35)(H,30,33,34)
InChIKeyMFXWKVUXWYNLJC-UHFFFAOYSA-N
MW503.51 g/mol
LogP6.68
Rot. Bonds6

About 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236770) has the molecular formula C26H16F3N5OS and a molecular weight of 503.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236770
Molecular FormulaC26H16F3N5OS
Molecular Weight503.51 g/mol
Exact Mass503.10
IUPAC Name2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ncsc2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C26H16F3N5OS/c27-16-5-2-7-18(13-16)33-26-30-11-10-21(34-26)24-23(31-14-36-24)15-4-1-6-17(12-15)32-25(35)22-19(28)8-3-9-20(22)29/h1-14H,(H,32,35)(H,30,33,34)
InChIKeyMFXWKVUXWYNLJC-UHFFFAOYSA-N
XLogP6.68
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 67104367
2,3,6-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529276
N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 58236717
2,6-difluoro-N-[3-[5-[2-(3-fluoro-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
CID 58236838
2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
CID 44529068
2-[2-chloro-4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenoxy]ethyl-methylazanium
CID 143818269
2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 42634497
2,6-difluoro-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886314
N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 67160733
2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513751
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
CID 58236772
2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 143251321

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236770) is 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is O=C(Nc1cccc(-c2ncsc2-c2ccnc(Nc3cccc(F)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is MFXWKVUXWYNLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5OS/c27-16-5-2-7-18(13-16)33-26-30-11-10-21(34-26)24-23(31-14-36-24)15-4-1-6-17(12-15)32-25(35)22-19(28)8-3-9-20(22)29/h1-14H,(H,32,35)(H,30,33,34).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 503.51 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).