bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone

C57H52F2N16O5 — CID 162427167

IUPACbis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(c3nc(N5CCOCC5)cnc3C(=O)c3ncc(N5CCOCC5)nc3N3Cc5nc(-c6n[nH]c7cc(-c8cc(F)c(O)cc8CC)ccc67)[nH]c5C3)C4)n[nH]c2c1
InChIInChI=1S/C57H52F2N16O5/c1-3-29-19-45(76)37(58)21-35(29)31-5-7-33-39(17-31)68-70-49(33)54-62-41-25-74(26-42(41)63-54)56-51(60-23-47(66-56)72-9-13-79-14-10-72)53(78)52-57(67-48(24-61-52)73-11-15-80-16-12-73)75-27-43-44(28-75)65-55(64-43)50-34-8-6-32(18-40(34)69-71-50)36-22-38(59)46(77)20-30(36)4-2/h5-8,17-24,76-77H,3-4,9-16,25-28H2,1-2H3,(H,62,63)(H,64,65)(H,68,70)(H,69,71)
InChIKeyJCTLYCOOAGBUOU-UHFFFAOYSA-N
MW1079.15 g/mol
LogP7.89
Rot. Bonds12

About bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone

bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone (PubChem CID 162427167) has the molecular formula C57H52F2N16O5 and a molecular weight of 1079.15 g/mol. Its IUPAC name is bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone.

Molecular Properties

Compound Namebis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone
PubChem CID162427167
Molecular FormulaC57H52F2N16O5
Molecular Weight1079.15 g/mol
Exact Mass1078.43
IUPAC Namebis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(c3nc(N5CCOCC5)cnc3C(=O)c3ncc(N5CCOCC5)nc3N3Cc5nc(-c6n[nH]c7cc(-c8cc(F)c(O)cc8CC)ccc67)[nH]c5C3)C4)n[nH]c2c1
InChIInChI=1S/C57H52F2N16O5/c1-3-29-19-45(76)37(58)21-35(29)31-5-7-33-39(17-31)68-70-49(33)54-62-41-25-74(26-42(41)63-54)56-51(60-23-47(66-56)72-9-13-79-14-10-72)53(78)52-57(67-48(24-61-52)73-11-15-80-16-12-73)75-27-43-44(28-75)65-55(64-43)50-34-8-6-32(18-40(34)69-71-50)36-22-38(59)46(77)20-30(36)4-2/h5-8,17-24,76-77H,3-4,9-16,25-28H2,1-2H3,(H,62,63)(H,64,65)(H,68,70)(H,69,71)
InChIKeyJCTLYCOOAGBUOU-UHFFFAOYSA-N
XLogP7.89
TPSA255.23 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.15
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone with MolForge

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Related Compounds

PF-06263276
CID 135567296
[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 137634941
[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]methanone
CID 136263909
[5-(cyclopentylamino)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 136263910
{2-[6-(2-Ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-[5-(2-morpholin-4-yl-ethylamino)-pyrazin-2-yl]-methanone
CID 136263911
{2-[6-(2-Ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-(4-isopropyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-yl)-methanone
CID 136263912
{2-[6-(2-Ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-(5-pyrrolidin-1-yl-pyrazin-2-yl)-methanone
CID 136263916
[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-[ethyl(methyl)amino]pyrazin-2-yl]methanone
CID 136263917
(5-Cyclohexylamino-pyrazin-2-yl)-{2-[6-(2-ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-methanone
CID 136263918
[5-(azetidin-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 136263920
((3R,5S)-3,5-Dimethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-yl)-{2-[6-(2-ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-methanone
CID 136263934
{2-[6-(2-Ethyl-5-fluoro-4-hydroxy-phenyl)-1H-indazol-3-yl]-1,4,6,7-tetrahydro-imidazo[4,5-c]pyridin-5-yl}-((S)-3-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-5'-yl)-methanone
CID 136263935

Frequently Asked Questions

What is the IUPAC name of bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone?
The IUPAC name of bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone (CID 162427167) is bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone.
What is the SMILES notation for bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone?
The canonical SMILES for bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(c3nc(N5CCOCC5)cnc3C(=O)c3ncc(N5CCOCC5)nc3N3Cc5nc(-c6n[nH]c7cc(-c8cc(F)c(O)cc8CC)ccc67)[nH]c5C3)C4)n[nH]c2c1.
What is the InChIKey of bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone?
The InChIKey is JCTLYCOOAGBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52F2N16O5/c1-3-29-19-45(76)37(58)21-35(29)31-5-7-33-39(17-31)68-70-49(33)54-62-41-25-74(26-42(41)63-54)56-51(60-23-47(66-56)72-9-13-79-14-10-72)53(78)52-57(67-48(24-61-52)73-11-15-80-16-12-73)75-27-43-44(28-75)65-55(64-43)50-34-8-6-32(18-40(34)69-71-50)36-22-38(59)46(77)20-30(36)4-2/h5-8,17-24,76-77H,3-4,9-16,25-28H2,1-2H3,(H,62,63)(H,64,65)(H,68,70)(H,69,71).
What are the key properties of bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone?
bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone has a molecular weight of 1079.15 g/mol, XLogP of 7.89, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-5-morpholin-4-ylpyrazin-2-yl]methanone is sourced from PubChem (CID 162427167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).