ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C33H33FN6O4S — CID 175855649

IUPACethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESC=Cc1cc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)OCC)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nn2c1
InChIInChI=1S/C33H33FN6O4S/c1-4-20-14-27-31(36-29-22-10-8-21(9-11-22)28(29)33(41)44-5-2)37-30(38-39(27)17-20)26-18-40(32-25(26)15-23(34)16-35-32)45(42,43)24-12-6-19(3)7-13-24/h4,6-7,12-18,21-22,28-29H,1,5,8-11H2,2-3H3,(H,36,37,38)/t21?,22?,28-,29-/m1/s1
InChIKeyIZLWOZYBKOKIJG-YHKYUMDGSA-N
MW628.73 g/mol
LogP5.85
Rot. Bonds8

About ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175855649) has the molecular formula C33H33FN6O4S and a molecular weight of 628.73 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175855649
Molecular FormulaC33H33FN6O4S
Molecular Weight628.73 g/mol
Exact Mass628.23
IUPAC Nameethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESC=Cc1cc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)OCC)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nn2c1
InChIInChI=1S/C33H33FN6O4S/c1-4-20-14-27-31(36-29-22-10-8-21(9-11-22)28(29)33(41)44-5-2)37-30(38-39(27)17-20)26-18-40(32-25(26)15-23(34)16-35-32)45(42,43)24-12-6-19(3)7-13-24/h4,6-7,12-18,21-22,28-29H,1,5,8-11H2,2-3H3,(H,36,37,38)/t21?,22?,28-,29-/m1/s1
InChIKeyIZLWOZYBKOKIJG-YHKYUMDGSA-N
XLogP5.85
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S)-3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 164989369
ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175855661
(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 118085215
methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873461
methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 159593299
(2S,3R)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67988199
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976377
methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(furan-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873503
methyl 3-[[6-dibenzofuran-4-yl-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873507
methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873488
ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate
CID 71251266
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175855649) is ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is C=Cc1cc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)OCC)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)nn2c1.
What is the InChIKey of ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IZLWOZYBKOKIJG-YHKYUMDGSA-N. The full InChI is InChI=1S/C33H33FN6O4S/c1-4-20-14-27-31(36-29-22-10-8-21(9-11-22)28(29)33(41)44-5-2)37-30(38-39(27)17-20)26-18-40(32-25(26)15-23(34)16-35-32)45(42,43)24-12-6-19(3)7-13-24/h4,6-7,12-18,21-22,28-29H,1,5,8-11H2,2-3H3,(H,36,37,38)/t21?,22?,28-,29-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175855649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).