1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone

C43H45F5N12O2 — CID 169121257

IUPAC1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone
SMILESC=C([C@@H]1CC(C)CN1c1nc(N2C3CC2CN(C(=O)C(F)F)C3)nc2c1cnn2-c1ccc(F)cc1F)N(C)C[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccncn3)c21)OCC
InChIInChI=1S/C43H45F5N12O2/c1-6-62-30(21-57-25(4)52-35-14-27(45)12-31(38(35)57)34-9-10-49-22-50-34)20-55(5)24(3)37-11-23(2)17-58(37)40-32-16-51-60(36-8-7-26(44)13-33(36)46)41(32)54-43(53-40)59-28-15-29(59)19-56(18-28)42(61)39(47)48/h7-10,12-14,16,22-23,28-30,37,39H,3,6,11,15,17-21H2,1-2,4-5H3/t23?,28?,29?,30-,37-/m0/s1
InChIKeyMQTPETVABDKNDM-CVECZNDRSA-N
MW856.90 g/mol
LogP6.17
Rot. Bonds13

About 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone

1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone (PubChem CID 169121257) has the molecular formula C43H45F5N12O2 and a molecular weight of 856.90 g/mol. Its IUPAC name is 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone
PubChem CID169121257
Molecular FormulaC43H45F5N12O2
Molecular Weight856.90 g/mol
Exact Mass856.37
IUPAC Name1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone
SMILESC=C([C@@H]1CC(C)CN1c1nc(N2C3CC2CN(C(=O)C(F)F)C3)nc2c1cnn2-c1ccc(F)cc1F)N(C)C[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccncn3)c21)OCC
InChIInChI=1S/C43H45F5N12O2/c1-6-62-30(21-57-25(4)52-35-14-27(45)12-31(38(35)57)34-9-10-49-22-50-34)20-55(5)24(3)37-11-23(2)17-58(37)40-32-16-51-60(36-8-7-26(44)13-33(36)46)41(32)54-43(53-40)59-28-15-29(59)19-56(18-28)42(61)39(47)48/h7-10,12-14,16,22-23,28-30,37,39H,3,6,11,15,17-21H2,1-2,4-5H3/t23?,28?,29?,30-,37-/m0/s1
InChIKeyMQTPETVABDKNDM-CVECZNDRSA-N
XLogP6.17
TPSA126.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.90
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

N-[3-(7-{1-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387891
1-[4-[[4-[2-[2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 118364765
US10214537, Example 254
CID 130363013
{4-[cis-2,6-Dimethylmorpholin-4-yl]piperidin-1-yl}[5-(1,3-dimethyl-1H-pyrazol-4-yl)-6-fluoro-3-methyl-7-(morpholin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl]methanone
CID 134324458
US10899769, Example 23
CID 139558195
US20240025884, Example 184
CID 170672762
US20240025884, Example 180
CID 170672787
US20240025884, Example 190
CID 170673122
US20240025884, Example 185
CID 170673210
US20240025884, Example 188
CID 170673211
US20240025884, Example 187
CID 170673231
US10023576, Example 23
CID 130363051

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone (CID 169121257) is 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone is C=C([C@@H]1CC(C)CN1c1nc(N2C3CC2CN(C(=O)C(F)F)C3)nc2c1cnn2-c1ccc(F)cc1F)N(C)C[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccncn3)c21)OCC.
What is the InChIKey of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?
The InChIKey is MQTPETVABDKNDM-CVECZNDRSA-N. The full InChI is InChI=1S/C43H45F5N12O2/c1-6-62-30(21-57-25(4)52-35-14-27(45)12-31(38(35)57)34-9-10-49-22-50-34)20-55(5)24(3)37-11-23(2)17-58(37)40-32-16-51-60(36-8-7-26(44)13-33(36)46)41(32)54-43(53-40)59-28-15-29(59)19-56(18-28)42(61)39(47)48/h7-10,12-14,16,22-23,28-30,37,39H,3,6,11,15,17-21H2,1-2,4-5H3/t23?,28?,29?,30-,37-/m0/s1.
What are the key properties of 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone?
1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone has a molecular weight of 856.90 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2,4-difluorophenyl)-4-[(2S)-2-[1-[[(2S)-2-ethoxy-3-(5-fluoro-2-methyl-7-pyrimidin-4-ylbenzimidazol-1-yl)propyl]-methylamino]ethenyl]-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 169121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).