sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide

C93H143Br2ClF9N26NaO16SSi5 — CID 161368314

IUPACsodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.CSF.C[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)NCc2cc(F)ccc2F)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.N[C@@H]1CC[C@H](F)[C@H]1O.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C24H31F3N6O3Si.C18H28FN5O4Si.C17H26FN5O4Si.C16H25BrFN5O2Si.C11H16BrClN4OSi.C5H10FNO.CH3FS.CH3F.Na.H2O/c1-37(2,3)9-8-36-13-33-23-19(22(29-12-30-23)31-18-7-6-17(27)21(18)34)20(32-33)24(35)28-11-14-10-15(25)4-5-16(14)26;1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;6-3-1-2-4(7)5(3)8;1-3-2;1-2;;/h4-5,10,12,17-18,21,34H,6-9,11,13H2,1-3H3,(H,28,35)(H,29,30,31);9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);6H,4-5,7H2,1-3H3;3-5,8H,1-2,7H2;1H3;1H3;;1H2/q;;;;;;;;+1;/p-1/t17-,18?,21+;11-,12?,15+;10-,11?,14+;10-,11?,13+;;3-,4+,5+;;;;/m0000.0..../s1/i;;;;;;;1D;;
InChIKeyVQCRDMMFDCPLRR-VTMJWZMBSA-M
MW2444.07 g/mol
LogP13.11
Rot. Bonds38

About sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide

sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide (PubChem CID 161368314) has the molecular formula C93H143Br2ClF9N26NaO16SSi5 and a molecular weight of 2444.07 g/mol. Its IUPAC name is sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide.

Molecular Properties

Compound Namesodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide
PubChem CID161368314
Molecular FormulaC93H143Br2ClF9N26NaO16SSi5
Molecular Weight2444.07 g/mol
Exact Mass2439.76
IUPAC Namesodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide
SMILESCOC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.CSF.C[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)NCc2cc(F)ccc2F)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.N[C@@H]1CC[C@H](F)[C@H]1O.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C24H31F3N6O3Si.C18H28FN5O4Si.C17H26FN5O4Si.C16H25BrFN5O2Si.C11H16BrClN4OSi.C5H10FNO.CH3FS.CH3F.Na.H2O/c1-37(2,3)9-8-36-13-33-23-19(22(29-12-30-23)31-18-7-6-17(27)21(18)34)20(32-33)24(35)28-11-14-10-15(25)4-5-16(14)26;1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;6-3-1-2-4(7)5(3)8;1-3-2;1-2;;/h4-5,10,12,17-18,21,34H,6-9,11,13H2,1-3H3,(H,28,35)(H,29,30,31);9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);6H,4-5,7H2,1-3H3;3-5,8H,1-2,7H2;1H3;1H3;;1H2/q;;;;;;;;+1;/p-1/t17-,18?,21+;11-,12?,15+;10-,11?,14+;10-,11?,13+;;3-,4+,5+;;;;/m0000.0..../s1/i;;;;;;;1D;;
InChIKeyVQCRDMMFDCPLRR-VTMJWZMBSA-M
XLogP13.11
TPSA562.14 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds38
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.07
LogP ≤ 513.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide with MolForge

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Related Compounds

sodium;(1R,2R,4R)-2-amino-4-methylsulfonylcyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol;hydroxide
CID 159095217
(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-3-yl]methanone;methane;methyl 4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carboxylate;trans-(1R,2R)-2-aminocyclopentan-1-ol;hydrochloride
CID 164955801

Frequently Asked Questions

What is the IUPAC name of sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide?
The IUPAC name of sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide (CID 161368314) is sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide.
What is the SMILES notation for sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide?
The canonical SMILES for sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide is COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.CSF.C[Si](C)(C)CCOCn1nc(Br)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)NCc2cc(F)ccc2F)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.N[C@@H]1CC[C@H](F)[C@H]1O.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide?
The InChIKey is VQCRDMMFDCPLRR-VTMJWZMBSA-M. The full InChI is InChI=1S/C24H31F3N6O3Si.C18H28FN5O4Si.C17H26FN5O4Si.C16H25BrFN5O2Si.C11H16BrClN4OSi.C5H10FNO.CH3FS.CH3F.Na.H2O/c1-37(2,3)9-8-36-13-33-23-19(22(29-12-30-23)31-18-7-6-17(27)21(18)34)20(32-33)24(35)28-11-14-10-15(25)4-5-16(14)26;1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;1-19(2,3)5-4-18-7-17-11-8(9(12)16-17)10(13)14-6-15-11;6-3-1-2-4(7)5(3)8;1-3-2;1-2;;/h4-5,10,12,17-18,21,34H,6-9,11,13H2,1-3H3,(H,28,35)(H,29,30,31);9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);6H,4-5,7H2,1-3H3;3-5,8H,1-2,7H2;1H3;1H3;;1H2/q;;;;;;;;+1;/p-1/t17-,18?,21+;11-,12?,15+;10-,11?,14+;10-,11?,13+;;3-,4+,5+;;;;/m0000.0..../s1/i;;;;;;;1D;;.
What are the key properties of sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide?
sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide has a molecular weight of 2444.07 g/mol, XLogP of 13.11, 38 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1S,2R,5S)-2-amino-5-fluorocyclopentan-1-ol;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;N-[(2,5-difluorophenyl)methyl]-4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;methyl thiohypofluorite;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol;hydroxide is sourced from PubChem (CID 161368314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).