5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C34H27F8N7O3S — CID 166911369

IUPAC5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESCC1(O)CN(c2nc3nc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)CC5)c(-c4ccc(F)c(C(N)=O)c4)cc3s2)C1
InChIInChI=1S/C34H27F8N7O3S/c1-32(52)13-48(14-32)31-46-30-24(53-31)11-20(16-2-3-22(37)21(9-16)29(43)51)26(45-30)23(8-15-6-17(35)10-18(36)7-15)44-25(50)12-49-28-19(4-5-33(28,38)39)27(47-49)34(40,41)42/h2-3,6-7,9-11,23,52H,4-5,8,12-14H2,1H3,(H2,43,51)(H,44,50)
InChIKeyFQZIBEFJGPUHEL-UHFFFAOYSA-N
MW765.69 g/mol
LogP5.80
Rot. Bonds9

About 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 166911369) has the molecular formula C34H27F8N7O3S and a molecular weight of 765.69 g/mol. Its IUPAC name is 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
PubChem CID166911369
Molecular FormulaC34H27F8N7O3S
Molecular Weight765.69 g/mol
Exact Mass765.18
IUPAC Name5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESCC1(O)CN(c2nc3nc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)CC5)c(-c4ccc(F)c(C(N)=O)c4)cc3s2)C1
InChIInChI=1S/C34H27F8N7O3S/c1-32(52)13-48(14-32)31-46-30-24(53-31)11-20(16-2-3-22(37)21(9-16)29(43)51)26(45-30)23(8-15-6-17(35)10-18(36)7-15)44-25(50)12-49-28-19(4-5-33(28,38)39)27(47-49)34(40,41)42/h2-3,6-7,9-11,23,52H,4-5,8,12-14H2,1H3,(H2,43,51)(H,44,50)
InChIKeyFQZIBEFJGPUHEL-UHFFFAOYSA-N
XLogP5.80
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.69
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 166911369) is 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is CC1(O)CN(c2nc3nc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)CC5)c(-c4ccc(F)c(C(N)=O)c4)cc3s2)C1.
What is the InChIKey of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The InChIKey is FQZIBEFJGPUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F8N7O3S/c1-32(52)13-48(14-32)31-46-30-24(53-31)11-20(16-2-3-22(37)21(9-16)29(43)51)26(45-30)23(8-15-6-17(35)10-18(36)7-15)44-25(50)12-49-28-19(4-5-33(28,38)39)27(47-49)34(40,41)42/h2-3,6-7,9-11,23,52H,4-5,8,12-14H2,1H3,(H2,43,51)(H,44,50).
What are the key properties of 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 765.69 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 166911369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).