3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide

C90H96F6N25O21- — CID 157251847

IUPAC3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide
SMILESCCOC(=O)CCO.CCOC(=O)CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@H]1Nc2ccn3ncc(c3n2)NC(=O)CCOc2ccc(F)cc21.[2H]CF.[3H-]
InChIInChI=1S/C19H20FN5O5.C17H16FN5O5.C17H18FN5O3.C17H16FN5O2.C14H12FN5O3.C5H10O3.CH3F.H/c1-3-29-18(26)7-9-30-16-5-4-13(20)10-14(16)12(2)22-17-6-8-24-19(23-17)15(11-21-24)25(27)28;1-10(12-8-11(18)2-3-14(12)28-7-5-16(24)25)20-15-4-6-22-17(21-15)13(9-19-22)23(26)27;1-10(21-15-4-6-23-17(22-15)13(19)9-20-23)12-8-11(18)2-3-14(12)26-7-5-16(24)25;1-10-12-8-11(18)2-3-14(12)25-7-5-16(24)21-13-9-19-23-6-4-15(20-10)22-17(13)23;1-8(10-6-9(15)2-3-12(10)21)17-13-4-5-19-14(18-13)11(7-16-19)20(22)23;1-2-8-5(7)3-4-6;1-2;/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,22,23);2-4,6,8-10H,5,7H2,1H3,(H,20,21)(H,24,25);2-4,6,8-10H,5,7,19H2,1H3,(H,21,22)(H,24,25);2-4,6,8-10H,5,7H2,1H3,(H,20,22)(H,21,24);2-8,21H,1H3,(H,17,18);6H,2-4H2,1H3;1H3;/q;;;;;;;-1/t12-;3*10-;8-;;;/m11111.../s1/i;;;;;;1D;1+2
InChIKeyAWKYTVAOWVUNLH-DMBDGGFVSA-N
MW1980.91 g/mol
LogP14.61
Rot. Bonds31

About 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide

3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide (PubChem CID 157251847) has the molecular formula C90H96F6N25O21- and a molecular weight of 1980.91 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide
PubChem CID157251847
Molecular FormulaC90H96F6N25O21-
Molecular Weight1980.91 g/mol
Exact Mass1979.73
IUPAC Name3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide
SMILESCCOC(=O)CCO.CCOC(=O)CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@H]1Nc2ccn3ncc(c3n2)NC(=O)CCOc2ccc(F)cc21.[2H]CF.[3H-]
InChIInChI=1S/C19H20FN5O5.C17H16FN5O5.C17H18FN5O3.C17H16FN5O2.C14H12FN5O3.C5H10O3.CH3F.H/c1-3-29-18(26)7-9-30-16-5-4-13(20)10-14(16)12(2)22-17-6-8-24-19(23-17)15(11-21-24)25(27)28;1-10(12-8-11(18)2-3-14(12)28-7-5-16(24)25)20-15-4-6-22-17(21-15)13(9-19-22)23(26)27;1-10(21-15-4-6-23-17(22-15)13(19)9-20-23)12-8-11(18)2-3-14(12)26-7-5-16(24)25;1-10-12-8-11(18)2-3-14(12)25-7-5-16(24)21-13-9-19-23-6-4-15(20-10)22-17(13)23;1-8(10-6-9(15)2-3-12(10)21)17-13-4-5-19-14(18-13)11(7-16-19)20(22)23;1-2-8-5(7)3-4-6;1-2;/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,22,23);2-4,6,8-10H,5,7H2,1H3,(H,20,21)(H,24,25);2-4,6,8-10H,5,7,19H2,1H3,(H,21,22)(H,24,25);2-4,6,8-10H,5,7H2,1H3,(H,20,22)(H,21,24);2-8,21H,1H3,(H,17,18);6H,2-4H2,1H3;1H3;/q;;;;;;;-1/t12-;3*10-;8-;;;/m11111.../s1/i;;;;;;1D;1+2
InChIKeyAWKYTVAOWVUNLH-DMBDGGFVSA-N
XLogP14.61
TPSA600.22 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001980.91
LogP ≤ 514.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide with MolForge

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Related Compounds

5-(ethoxymethyl)-3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazole;5-[(4-fluorophenoxy)methyl]-3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazole;3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole;[3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanol;[3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl acetate;N-[[3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-5-propan-2-yl-1,2,4-oxadiazole;3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 157950859
CID 158053868
CID 158053868
4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]butanoic acid;but-3-yn-1-ol;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]but-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;(6S)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;methane
CID 159608091
CID 164948227
CID 164948227
4-cyclopropyl-3-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,2,4-oxadiazol-5-one;N-[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(2-ethyl-5-fluoro-3-pyridinyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-6-fluoro-N-[(1R)-1-[5-fluoro-2-(trideuteriomethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-6-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]imidazo[1,2-a]pyrimidin-7-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-6-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethoxy]imidazo[1,2-a]pyrimidin-7-amine
CID 164967651
5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;5-[[(1R)-1-(3,5-difluorophenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;5-[[(1R)-1-[5-fluoro-2-(2-methoxyethoxy)phenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;5-[[(1R)-1-[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;N'-hydroxy-5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 172989159
(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
CID 157067639
(3R,11R)-11-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(fluoromethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-11-yl]-N,N-dimethylmethanamine;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-11-yl]propan-1-one;1-[(3R,11S)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-11-yl]propan-1-one
CID 157122521
(3R,12S)-3,12-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-6-fluoro-3-(2-fluoroethyl)-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-11-(methoxymethyl)-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;2-[(3R)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]ethanol;2-[(3S)-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-3-yl]propan-2-ol
CID 157193546
lithium;5-[[(1R)-1-[2-[(2S)-1-aminopropan-2-yl]oxy-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;tert-butyl (4R)-4-hydroxypentanoate;ethyl 5-[[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[[(1R)-1-[5-fluoro-2-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;hydroxide
CID 157348408
(3R,11S)-3,11-diethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11R)-11-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,12R)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R)-3-ethyl-6-fluoro-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 157507515
3-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid;diiodomethane;ethyl 3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]-2,2-dimethylpropanoate;ethyl 3-iodo-2,2-dimethylpropanoate;ethyl 2-methylpropanoate;(2H)fluorane;bis((6R)-9-fluoro-15,15-dimethyl-13-oxa-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one);9-fluoro-15,15-dimethyl-13-oxa-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenol;3-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenoxy]-2,2-dimethylpropanoic acid;molecular hydrogen;phosphanylphosphane
CID 157514599

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide?
The IUPAC name of 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide (CID 157251847) is 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide.
What is the SMILES notation for 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide?
The canonical SMILES for 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide is CCOC(=O)CCO.CCOC(=O)CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc([N+](=O)[O-])c2n1.C[C@@H](Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1O.C[C@@H](Nc1ccn2ncc([N+](=O)[O-])c2n1)c1cc(F)ccc1OCCC(=O)O.C[C@H]1Nc2ccn3ncc(c3n2)NC(=O)CCOc2ccc(F)cc21.[2H]CF.[3H-].
What is the InChIKey of 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide?
The InChIKey is AWKYTVAOWVUNLH-DMBDGGFVSA-N. The full InChI is InChI=1S/C19H20FN5O5.C17H16FN5O5.C17H18FN5O3.C17H16FN5O2.C14H12FN5O3.C5H10O3.CH3F.H/c1-3-29-18(26)7-9-30-16-5-4-13(20)10-14(16)12(2)22-17-6-8-24-19(23-17)15(11-21-24)25(27)28;1-10(12-8-11(18)2-3-14(12)28-7-5-16(24)25)20-15-4-6-22-17(21-15)13(9-19-22)23(26)27;1-10(21-15-4-6-23-17(22-15)13(19)9-20-23)12-8-11(18)2-3-14(12)26-7-5-16(24)25;1-10-12-8-11(18)2-3-14(12)25-7-5-16(24)21-13-9-19-23-6-4-15(20-10)22-17(13)23;1-8(10-6-9(15)2-3-12(10)21)17-13-4-5-19-14(18-13)11(7-16-19)20(22)23;1-2-8-5(7)3-4-6;1-2;/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,22,23);2-4,6,8-10H,5,7H2,1H3,(H,20,21)(H,24,25);2-4,6,8-10H,5,7,19H2,1H3,(H,21,22)(H,24,25);2-4,6,8-10H,5,7H2,1H3,(H,20,22)(H,21,24);2-8,21H,1H3,(H,17,18);6H,2-4H2,1H3;1H3;/q;;;;;;;-1/t12-;3*10-;8-;;;/m11111.../s1/i;;;;;;1D;1+2.
What are the key properties of 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide?
3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide has a molecular weight of 1980.91 g/mol, XLogP of 14.61, 31 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-4-fluorophenoxy]propanoic acid;deuterio(fluoro)methane;ethyl 3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoate;ethyl 3-hydroxypropanoate;(3R)-6-fluoro-3-methyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenol;3-[4-fluoro-2-[(1R)-1-[(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]propanoic acid;tritide is sourced from PubChem (CID 157251847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).