1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

C69H67F6N15O6S — CID 159590096

IUPAC1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
SMILES[2H]C1C([2H])C2([2H])[C@H](C(=O)O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C28H27F2N5O3S.C21H21F2N5O.C20H19F2N5O2/c1-15-3-9-20(10-4-15)39(37,38)35-14-22(21-11-19(29)12-32-28(21)35)26-31-13-23(30)27(34-26)33-25-18-7-5-17(6-8-18)24(25)16(2)36;1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19;21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h3-4,9-14,17-18,24-25H,5-8H2,1-2H3,(H,31,33,34);6-9,11-12,17-18H,2-5H2,1H3,(H,24,25)(H,26,27,28);5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t17?,18?,24-,25-;11?,12?,17-,18-;9?,10?,15-,16-/m000/s1/i5D,6D2,7D,8D2,17D,18D;2D,3D2,4D,5D2,11D,12D;1D,2D2,3D,4D2,9D,10D/t5?,7?,17?,18?,24-,25-;2?,4?,11?,12?,17-,18-;1?,3?,9?,10?,15-,16-
InChIKeyMKCYEACBCVNESU-DXBZMZHRSA-N
MW1372.60 g/mol
LogP12.83
Rot. Bonds14

About 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 159590096) has the molecular formula C69H67F6N15O6S and a molecular weight of 1372.60 g/mol. Its IUPAC name is 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID159590096
Molecular FormulaC69H67F6N15O6S
Molecular Weight1372.60 g/mol
Exact Mass1371.65
IUPAC Name1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
SMILES[2H]C1C([2H])C2([2H])[C@H](C(=O)O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/C28H27F2N5O3S.C21H21F2N5O.C20H19F2N5O2/c1-15-3-9-20(10-4-15)39(37,38)35-14-22(21-11-19(29)12-32-28(21)35)26-31-13-23(30)27(34-26)33-25-18-7-5-17(6-8-18)24(25)16(2)36;1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19;21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h3-4,9-14,17-18,24-25H,5-8H2,1-2H3,(H,31,33,34);6-9,11-12,17-18H,2-5H2,1H3,(H,24,25)(H,26,27,28);5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t17?,18?,24-,25-;11?,12?,17-,18-;9?,10?,15-,16-/m000/s1/i5D,6D2,7D,8D2,17D,18D;2D,3D2,4D,5D2,11D,12D;1D,2D2,3D,4D2,9D,10D/t5?,7?,17?,18?,24-,25-;2?,4?,11?,12?,17-,18-;1?,3?,9?,10?,15-,16-
InChIKeyMKCYEACBCVNESU-DXBZMZHRSA-N
XLogP12.83
TPSA294.19 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.60
LogP ≤ 512.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pimodivir Hydrochloride
CID 121488178
methyl (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-carboxylate
CID 126686978
methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388241
3-[[6-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976019
3-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976317
7-[[3,5-Difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 67976321
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
(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
methyl (2S,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 67988248
3-[[3-Fluoro-6-[5-fluoro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 76534145
(2S,3S)-methyl 3-((3,5-difluoro-6-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl)amino)bicyclo[2.2.2]octane-2-carboxylate
CID 86706631
6-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90391945

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone (CID 159590096) is 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is [2H]C1C([2H])C2([2H])[C@H](C(=O)O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].[2H]C1C([2H])C2([2H])[C@H](C(C)=O)[C@@H](Nc3nc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ncc(F)cc45)ncc3F)C1([2H])C([2H])([2H])C2([2H])[2H].
What is the InChIKey of 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is MKCYEACBCVNESU-DXBZMZHRSA-N. The full InChI is InChI=1S/C28H27F2N5O3S.C21H21F2N5O.C20H19F2N5O2/c1-15-3-9-20(10-4-15)39(37,38)35-14-22(21-11-19(29)12-32-28(21)35)26-31-13-23(30)27(34-26)33-25-18-7-5-17(6-8-18)24(25)16(2)36;1-10(29)17-11-2-4-12(5-3-11)18(17)27-21-16(23)9-26-20(28-21)15-8-25-19-14(15)6-13(22)7-24-19;21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h3-4,9-14,17-18,24-25H,5-8H2,1-2H3,(H,31,33,34);6-9,11-12,17-18H,2-5H2,1H3,(H,24,25)(H,26,27,28);5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t17?,18?,24-,25-;11?,12?,17-,18-;9?,10?,15-,16-/m000/s1/i5D,6D2,7D,8D2,17D,18D;2D,3D2,4D,5D2,11D,12D;1D,2D2,3D,4D2,9D,10D/t5?,7?,17?,18?,24-,25-;2?,4?,11?,12?,17-,18-;1?,3?,9?,10?,15-,16-.
What are the key properties of 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone?
1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 1372.60 g/mol, XLogP of 12.83, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone;(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-1,4,5,5,6,6,7,8-octadeuterio-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 159590096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).