sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide

C84H172F9N20NaO10S2 — CID 165019899

IUPACsodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide
SMILESCCCC(=O)O.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-]
InChIInChI=1S/C24H24F3N5O3S.C20H21N5O2S.2C18H20F3N5O.C4H8O2.Na.H2O.39H2/c1-3-16-14-31(21(33)9-11-24(25,26)27)15-20(16)30-22-18-10-12-32(23(18)29-13-19(22)28-2)36(34,35)17-7-5-4-6-8-17;1-3-14-11-22-12-17(14)24-19-16-9-10-25(20(16)23-13-18(19)21-2)28(26,27)15-7-5-4-6-8-15;2*1-3-11-9-26(15(27)4-6-18(19,20)21)10-14(11)25-16-12-5-7-23-17(12)24-8-13(16)22-2;1-2-3-4(5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,10,12-13,16,20H,3,9,11,14-15H2,1H3,(H,29,30);4-10,13-14,17,22H,3,11-12H2,1H3,(H,23,24);2*5,7-8,11,14H,3-4,6,9-10H2,1H3,(H2,23,24,25);2-3H2,1H3,(H,5,6);;1H2;39*1H/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/t16-,20+;14-,17+;2*11-,14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111........................................../s1
InChIKeyKZQZOGITAGXPPE-QZUPSUMASA-M
MW1880.54 g/mol
LogP23.55
Rot. Bonds24

About sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide

sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide (PubChem CID 165019899) has the molecular formula C84H172F9N20NaO10S2 and a molecular weight of 1880.54 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide.

Molecular Properties

Compound Namesodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide
PubChem CID165019899
Molecular FormulaC84H172F9N20NaO10S2
Molecular Weight1880.54 g/mol
Exact Mass1879.28
IUPAC Namesodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide
SMILESCCCC(=O)O.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-]
InChIInChI=1S/C24H24F3N5O3S.C20H21N5O2S.2C18H20F3N5O.C4H8O2.Na.H2O.39H2/c1-3-16-14-31(21(33)9-11-24(25,26)27)15-20(16)30-22-18-10-12-32(23(18)29-13-19(22)28-2)36(34,35)17-7-5-4-6-8-17;1-3-14-11-22-12-17(14)24-19-16-9-10-25(20(16)23-13-18(19)21-2)28(26,27)15-7-5-4-6-8-15;2*1-3-11-9-26(15(27)4-6-18(19,20)21)10-14(11)25-16-12-5-7-23-17(12)24-8-13(16)22-2;1-2-3-4(5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,10,12-13,16,20H,3,9,11,14-15H2,1H3,(H,29,30);4-10,13-14,17,22H,3,11-12H2,1H3,(H,23,24);2*5,7-8,11,14H,3-4,6,9-10H2,1H3,(H2,23,24,25);2-3H2,1H3,(H,5,6);;1H2;39*1H/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/t16-,20+;14-,17+;2*11-,14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111........................................../s1
InChIKeyKZQZOGITAGXPPE-QZUPSUMASA-M
XLogP23.55
TPSA367.10 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001880.54
LogP ≤ 523.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide with MolForge

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Related Compounds

(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 157334976
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide;3-[1-(benzenesulfonyl)piperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine;1-(1H-indol-2-yl)-3-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]imidazo[1,5-a]pyrazin-8-amine
CID 157650926
(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;methane;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine
CID 157707261
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 157995712
(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;methane;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine
CID 158299181
2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 158368731
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 158659649
1-[(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 158710909
(3S,4R)-N,3-diethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide;(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;iodoform;iodomethane;methane;vanadium
CID 158827895
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 159058070
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;3-[1-(benzenesulfonyl)piperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine;1-(1H-indol-2-yl)-3-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]imidazo[1,5-a]pyrazin-8-amine
CID 160113901
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 160119044

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide?
The IUPAC name of sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide (CID 165019899) is sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide?
The canonical SMILES for sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide is CCCC(=O)O.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CNC[C@H]1CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-].
What is the InChIKey of sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide?
The InChIKey is KZQZOGITAGXPPE-QZUPSUMASA-M. The full InChI is InChI=1S/C24H24F3N5O3S.C20H21N5O2S.2C18H20F3N5O.C4H8O2.Na.H2O.39H2/c1-3-16-14-31(21(33)9-11-24(25,26)27)15-20(16)30-22-18-10-12-32(23(18)29-13-19(22)28-2)36(34,35)17-7-5-4-6-8-17;1-3-14-11-22-12-17(14)24-19-16-9-10-25(20(16)23-13-18(19)21-2)28(26,27)15-7-5-4-6-8-15;2*1-3-11-9-26(15(27)4-6-18(19,20)21)10-14(11)25-16-12-5-7-23-17(12)24-8-13(16)22-2;1-2-3-4(5)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,10,12-13,16,20H,3,9,11,14-15H2,1H3,(H,29,30);4-10,13-14,17,22H,3,11-12H2,1H3,(H,23,24);2*5,7-8,11,14H,3-4,6,9-10H2,1H3,(H2,23,24,25);2-3H2,1H3,(H,5,6);;1H2;39*1H/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/t16-,20+;14-,17+;2*11-,14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111........................................../s1.
What are the key properties of sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide?
sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide has a molecular weight of 1880.54 g/mol, XLogP of 23.55, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-N-[(3R,4R)-4-ethylpyrrolidin-3-yl]-5-isocyanopyrrolo[2,3-b]pyridin-4-amine;1-[(3R,4R)-3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;butanoic acid;bis(1-[(3R,4R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one);molecular hydrogen;hydroxide is sourced from PubChem (CID 165019899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).