N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C38H31F8N9OS — CID 166911379

IUPACN-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCc1cc(-c2cc3sc(N4CCN(c5cncnc5)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F
InChIInChI=1S/C38H31F8N9OS/c1-20-10-22(2-3-28(20)41)27-15-30-35(51-36(57-30)54-8-6-53(7-9-54)25-16-47-19-48-17-25)50-32(27)29(13-21-11-23(39)14-24(40)12-21)49-31(56)18-55-34-26(4-5-37(34,42)43)33(52-55)38(44,45)46/h2-3,10-12,14-17,19,29H,4-9,13,18H2,1H3,(H,49,56)
InChIKeyRCWKKJFVGWAOSC-UHFFFAOYSA-N
MW813.78 g/mol
LogP7.55
Rot. Bonds9

About N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 166911379) has the molecular formula C38H31F8N9OS and a molecular weight of 813.78 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID166911379
Molecular FormulaC38H31F8N9OS
Molecular Weight813.78 g/mol
Exact Mass813.22
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCc1cc(-c2cc3sc(N4CCN(c5cncnc5)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F
InChIInChI=1S/C38H31F8N9OS/c1-20-10-22(2-3-28(20)41)27-15-30-35(51-36(57-30)54-8-6-53(7-9-54)25-16-47-19-48-17-25)50-32(27)29(13-21-11-23(39)14-24(40)12-21)49-31(56)18-55-34-26(4-5-37(34,42)43)33(52-55)38(44,45)46/h2-3,10-12,14-17,19,29H,4-9,13,18H2,1H3,(H,49,56)
InChIKeyRCWKKJFVGWAOSC-UHFFFAOYSA-N
XLogP7.55
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.78
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 166911379) is N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is Cc1cc(-c2cc3sc(N4CCN(c5cncnc5)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)ccc1F.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is RCWKKJFVGWAOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F8N9OS/c1-20-10-22(2-3-28(20)41)27-15-30-35(51-36(57-30)54-8-6-53(7-9-54)25-16-47-19-48-17-25)50-32(27)29(13-21-11-23(39)14-24(40)12-21)49-31(56)18-55-34-26(4-5-37(34,42)43)33(52-55)38(44,45)46/h2-3,10-12,14-17,19,29H,4-9,13,18H2,1H3,(H,49,56).
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 813.78 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[6-(4-fluoro-3-methylphenyl)-2-(4-pyrimidin-5-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 166911379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).