2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde

C119H137Br2F8N25O21 — CID 159686947

About 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde

2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde (PubChem CID 159686947) has the molecular formula C119H137Br2F8N25O21 and a molecular weight of 2565.35 g/mol. Its IUPAC name is 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159686947
• Molecular Formula: C119H137Br2F8N25O21
• Molecular Weight: 2565.35 g/mol
• Exact Mass: 2561.87
• IUPAC Name: 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde
• SMILES: CNCc1c(-c2cnc(N)c(OCc3cc(F)ccc3C(=O)O)c2)c(C)nn1C.COC(=O)c1ccc(F)cc1COc1cc(-c2c(C)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1N.Cc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1.Cc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br.Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2.O=CC(F)(F)F
• InChI: InChI=1S/C26H32FN5O5.C25H30FN5O5.C20H22FN5O3.C20H20FN5O2.C14H12BrFN2O3.C12H20BrN3O2.C2HF3O/c1-15-22(20(32(6)30-15)13-31(5)25(34)37-26(2,3)4)16-11-21(23(28)29-12-16)36-14-17-10-18(27)8-9-19(17)24(33)35-7;1-14-21(19(31(6)29-14)12-30(5)24(34)36-25(2,3)4)15-10-20(22(27)28-11-15)35-13-16-9-17(26)7-8-18(16)23(32)33;1-11-18(16(9-23-2)26(3)25-11)12-7-17(19(22)24-8-12)29-10-13-6-14(21)4-5-15(13)20(27)28;1-11-18-12-7-17(19(22)23-8-12)28-10-13-6-14(21)4-5-15(13)20(27)25(2)9-16(18)26(3)24-11;1-20-14(19)11-3-2-10(16)4-8(11)7-21-12-5-9(15)6-18-13(12)17;1-8-10(13)9(16(6)14-8)7-15(5)11(17)18-12(2,3)4;3-2(4,5)1-6/h8-12H,13-14H2,1-7H3,(H2,28,29);7-11H,12-13H2,1-6H3,(H2,27,28)(H,32,33);4-8,23H,9-10H2,1-3H3,(H2,22,24)(H,27,28);4-8H,9-10H2,1-3H3,(H2,22,23);2-6H,7H2,1H3,(H2,17,18);7H2,1-6H3;1H
• InChIKey: MVXMPDWPXVXIIK-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 595.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2565.35
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde (CID 159686947) is 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde is CNCc1c(-c2cnc(N)c(OCc3cc(F)ccc3C(=O)O)c2)c(C)nn1C.COC(=O)c1ccc(F)cc1COc1cc(-c2c(C)nn(C)c2CN(C)C(=O)OC(C)(C)C)cnc1N.COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1N.Cc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1-c1cnc(N)c(OCc2cc(F)ccc2C(=O)O)c1.Cc1nn(C)c(CN(C)C(=O)OC(C)(C)C)c1Br.Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2.O=CC(F)(F)F.

What is the InChIKey of 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is MVXMPDWPXVXIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5.C25H30FN5O5.C20H22FN5O3.C20H20FN5O2.C14H12BrFN2O3.C12H20BrN3O2.C2HF3O/c1-15-22(20(32(6)30-15)13-31(5)25(34)37-26(2,3)4)16-11-21(23(28)29-12-16)36-14-17-10-18(27)8-9-19(17)24(33)35-7;1-14-21(19(31(6)29-14)12-30(5)24(34)36-25(2,3)4)15-10-20(22(27)28-11-15)35-13-16-9-17(26)7-8-18(16)23(32)33;1-11-18(16(9-23-2)26(3)25-11)12-7-17(19(22)24-8-12)29-10-13-6-14(21)4-5-15(13)20(27)28;1-11-18-12-7-17(19(22)23-8-12)28-10-13-6-14(21)4-5-15(13)20(27)25(2)9-16(18)26(3)24-11;1-20-14(19)11-3-2-10(16)4-8(11)7-21-12-5-9(15)6-18-13(12)17;1-8-10(13)9(16(6)14-8)7-15(5)11(17)18-12(2,3)4;3-2(4,5)1-6/h8-12H,13-14H2,1-7H3,(H2,28,29);7-11H,12-13H2,1-6H3,(H2,27,28)(H,32,33);4-8,23H,9-10H2,1-3H3,(H2,22,24)(H,27,28);4-8H,9-10H2,1-3H3,(H2,22,23);2-6H,7H2,1H3,(H2,17,18);7H2,1-6H3;1H.

What are the key properties of 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde?

2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2565.35 g/mol, XLogP of 20.12, 27 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-5-[1,3-dimethyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoic acid;19-amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylcarbamate;methyl 2-[(2-amino-5-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzoate;methyl 2-[[2-amino-5-[1,3-dimethyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorobenzoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159686947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).