2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride

C119H123Br2ClF8N30O21 — CID 169424144

IUPAC2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride
SMILESCN(Cc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1)C(=O)OC(C)(C)C.CN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O.CNCc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1.COC(=O)c1ccc(F)cc1COc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1N.Cl.O=CC(F)(F)F
InChIInChI=1S/C26H29FN6O5.C25H27FN6O5.C20H19FN6O3.C20H17FN6O2.C14H12BrFN2O3.C12H17BrN4O2.C2HF3O.ClH/c1-26(2,3)38-25(35)32(4)13-19-22(20(11-28)33(5)31-19)15-10-21(23(29)30-12-15)37-14-16-9-17(27)7-8-18(16)24(34)36-6;1-25(2,3)37-24(35)31(4)12-18-21(19(10-27)32(5)30-18)14-9-20(22(28)29-11-14)36-13-15-8-16(26)6-7-17(15)23(33)34;1-24-9-15-18(16(7-22)27(2)26-15)11-6-17(19(23)25-8-11)30-10-12-5-13(21)3-4-14(12)20(28)29;1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28;1-20-14(19)11-3-2-10(16)4-8(11)7-21-12-5-9(15)6-18-13(12)17;1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8;3-2(4,5)1-6;/h7-10,12H,13-14H2,1-6H3,(H2,29,30);6-9,11H,12-13H2,1-5H3,(H2,28,29)(H,33,34);3-6,8,24H,9-10H2,1-2H3,(H2,23,25)(H,28,29);3-6,8H,9-10H2,1-2H3,(H2,23,24);2-6H,7H2,1H3,(H2,17,18);7H2,1-5H3;1H;1H
InChIKeyUIRYPQIJFIWVCT-UHFFFAOYSA-N
MW2656.73 g/mol
LogP18.36
Rot. Bonds27

About 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride

2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 169424144) has the molecular formula C119H123Br2ClF8N30O21 and a molecular weight of 2656.73 g/mol. Its IUPAC name is 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride
PubChem CID169424144
Molecular FormulaC119H123Br2ClF8N30O21
Molecular Weight2656.73 g/mol
Exact Mass2652.74
IUPAC Name2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride
SMILESCN(Cc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1)C(=O)OC(C)(C)C.CN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O.CNCc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1.COC(=O)c1ccc(F)cc1COc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1N.Cl.O=CC(F)(F)F
InChIInChI=1S/C26H29FN6O5.C25H27FN6O5.C20H19FN6O3.C20H17FN6O2.C14H12BrFN2O3.C12H17BrN4O2.C2HF3O.ClH/c1-26(2,3)38-25(35)32(4)13-19-22(20(11-28)33(5)31-19)15-10-21(23(29)30-12-15)37-14-16-9-17(27)7-8-18(16)24(34)36-6;1-25(2,3)37-24(35)31(4)12-18-21(19(10-27)32(5)30-18)14-9-20(22(28)29-11-14)36-13-15-8-16(26)6-7-17(15)23(33)34;1-24-9-15-18(16(7-22)27(2)26-15)11-6-17(19(23)25-8-11)30-10-12-5-13(21)3-4-14(12)20(28)29;1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28;1-20-14(19)11-3-2-10(16)4-8(11)7-21-12-5-9(15)6-18-13(12)17;1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8;3-2(4,5)1-6;/h7-10,12H,13-14H2,1-6H3,(H2,29,30);6-9,11H,12-13H2,1-5H3,(H2,28,29)(H,33,34);3-6,8,24H,9-10H2,1-2H3,(H2,23,25)(H,28,29);3-6,8H,9-10H2,1-2H3,(H2,23,24);2-6H,7H2,1H3,(H2,17,18);7H2,1-5H3;1H;1H
InChIKeyUIRYPQIJFIWVCT-UHFFFAOYSA-N
XLogP18.36
TPSA713.98 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.73
LogP ≤ 518.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride?
The IUPAC name of 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 169424144) is 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride.
What is the SMILES notation for 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride?
The canonical SMILES for 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride is CN(Cc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1)C(=O)OC(C)(C)C.CN(Cc1nn(C)c(C#N)c1Br)C(=O)OC(C)(C)C.CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O.CNCc1nn(C)c(C#N)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1.COC(=O)c1ccc(F)cc1COc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1N.Cl.O=CC(F)(F)F.
What is the InChIKey of 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride?
The InChIKey is UIRYPQIJFIWVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5.C25H27FN6O5.C20H19FN6O3.C20H17FN6O2.C14H12BrFN2O3.C12H17BrN4O2.C2HF3O.ClH/c1-26(2,3)38-25(35)32(4)13-19-22(20(11-28)33(5)31-19)15-10-21(23(29)30-12-15)37-14-16-9-17(27)7-8-18(16)24(34)36-6;1-25(2,3)37-24(35)31(4)12-18-21(19(10-27)32(5)30-18)14-9-20(22(28)29-11-14)36-13-15-8-16(26)6-7-17(15)23(33)34;1-24-9-15-18(16(7-22)27(2)26-15)11-6-17(19(23)25-8-11)30-10-12-5-13(21)3-4-14(12)20(28)29;1-26-9-15-18(16(7-22)27(2)25-15)11-6-17(19(23)24-8-11)29-10-12-5-13(21)3-4-14(12)20(26)28;1-20-14(19)11-3-2-10(16)4-8(11)7-21-12-5-9(15)6-18-13(12)17;1-12(2,3)19-11(18)16(4)7-8-10(13)9(6-14)17(5)15-8;3-2(4,5)1-6;/h7-10,12H,13-14H2,1-6H3,(H2,29,30);6-9,11H,12-13H2,1-5H3,(H2,28,29)(H,33,34);3-6,8,24H,9-10H2,1-2H3,(H2,23,25)(H,28,29);3-6,8H,9-10H2,1-2H3,(H2,23,24);2-6H,7H2,1H3,(H2,17,18);7H2,1-5H3;1H;1H.
What are the key properties of 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride?
2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2656.73 g/mol, XLogP of 18.36, 27 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-4,8-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 169424144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).