sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine

C130H175BrN17NaO27 — CID 157243080

About sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine

sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine (PubChem CID 157243080) has the molecular formula C130H175BrN17NaO27 and a molecular weight of 2510.82 g/mol. Its IUPAC name is sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine
• PubChem CID: 157243080
• Molecular Formula: C130H175BrN17NaO27
• Molecular Weight: 2510.82 g/mol
• Exact Mass: 2508.19
• IUPAC Name: sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine
• SMILES: C.C1CCOC1.C1CCOC1.C=CCBr.C=CCOC[C@@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCOCc1cccnc1CC(=O)[C@@H]1C[C@@]2(COCC=C)C[C@H]2N1C(=O)OC(C)(C)C.C=CCOCc1cccnc1N.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(COCC=CCOCc4cccnc4CC2=O)C[C@@H]13.Nc1ncccc1C(=O)O.Nc1ncccc1CO.O=C1Cc2ncccc2COCC=CCOC[C@@]23C[C@@H]1N[C@@H]2C3.[H-].[Na+]
• InChI: InChI=1S/C25H34N2O5.C23H30N2O5.C18H22N2O3.C16H14N4O3.C15H23NO5.C9H12N2O.C6H6N2O2.C6H8N2O.2C4H8O.C3H5Br.CH4.Na.H/c1-6-11-30-16-18-9-8-10-26-19(18)13-21(28)20-14-25(17-31-12-7-2)15-22(25)27(20)23(29)32-24(3,4)5;1-22(2,3)30-21(27)25-18-12-23(13-20(23)25)15-29-10-5-4-9-28-14-16-7-6-8-24-17(16)11-19(18)26;21-16-8-14-13(4-3-5-19-14)11-22-6-1-2-7-23-12-18-9-15(16)20-17(18)10-18;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-6-20-9-15-7-10(12(17)18)16(11(15)8-15)13(19)21-14(2,3)4;1-2-6-12-7-8-4-3-5-11-9(8)10;7-5-4(6(9)10)2-1-3-8-5;7-6-5(4-9)2-1-3-8-6;2*1-2-4-5-3-1;1-2-3-4;;;/h6-10,20,22H,1-2,11-17H2,3-5H3;4-8,18,20H,9-15H2,1-3H3;1-5,15,17,20H,6-12H2;3-7H,8H2,1-2H3,(H,22,23);5,10-11H,1,6-9H2,2-4H3,(H,17,18);2-5H,1,6-7H2,(H2,10,11);1-3H,(H2,7,8)(H,9,10);1-3,9H,4H2,(H2,7,8);2*1-4H2;2H,1,3H2;1H4;;/q;;;;;;;;;;;;+1;-1/t20-,22+,25-;18-,20+,23-;15-,17+,18-;;10-,11+,15-;;;;;;;;;/m000.0........./s1
• InChIKey: WLSWMEDLYRPKRN-JUKGQBTCSA-N
• XLogP: 15.28
• TPSA: 592.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2510.82
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine?

The IUPAC name of sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine (CID 157243080) is sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine.

What is the SMILES notation for sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine?

The canonical SMILES for sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine is C.C1CCOC1.C1CCOC1.C=CCBr.C=CCOC[C@@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCOCc1cccnc1CC(=O)[C@@H]1C[C@@]2(COCC=C)C[C@H]2N1C(=O)OC(C)(C)C.C=CCOCc1cccnc1N.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(COCC=CCOCc4cccnc4CC2=O)C[C@@H]13.Nc1ncccc1C(=O)O.Nc1ncccc1CO.O=C1Cc2ncccc2COCC=CCOC[C@@]23C[C@@H]1N[C@@H]2C3.[H-].[Na+].

What is the InChIKey of sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine?

The InChIKey is WLSWMEDLYRPKRN-JUKGQBTCSA-N. The full InChI is InChI=1S/C25H34N2O5.C23H30N2O5.C18H22N2O3.C16H14N4O3.C15H23NO5.C9H12N2O.C6H6N2O2.C6H8N2O.2C4H8O.C3H5Br.CH4.Na.H/c1-6-11-30-16-18-9-8-10-26-19(18)13-21(28)20-14-25(17-31-12-7-2)15-22(25)27(20)23(29)32-24(3,4)5;1-22(2,3)30-21(27)25-18-12-23(13-20(23)25)15-29-10-5-4-9-28-14-16-7-6-8-24-17(16)11-19(18)26;21-16-8-14-13(4-3-5-19-14)11-22-6-1-2-7-23-12-18-9-15(16)20-17(18)10-18;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-6-20-9-15-7-10(12(17)18)16(11(15)8-15)13(19)21-14(2,3)4;1-2-6-12-7-8-4-3-5-11-9(8)10;7-5-4(6(9)10)2-1-3-8-5;7-6-5(4-9)2-1-3-8-6;2*1-2-4-5-3-1;1-2-3-4;;;/h6-10,20,22H,1-2,11-17H2,3-5H3;4-8,18,20H,9-15H2,1-3H3;1-5,15,17,20H,6-12H2;3-7H,8H2,1-2H3,(H,22,23);5,10-11H,1,6-9H2,2-4H3,(H,17,18);2-5H,1,6-7H2,(H2,10,11);1-3H,(H2,7,8)(H,9,10);1-3,9H,4H2,(H2,7,8);2*1-4H2;2H,1,3H2;1H4;;/q;;;;;;;;;;;;+1;-1/t20-,22+,25-;18-,20+,23-;15-,17+,18-;;10-,11+,15-;;;;;;;;;/m000.0........./s1.

What are the key properties of sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine?

sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine has a molecular weight of 2510.82 g/mol, XLogP of 15.28, 27 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-aminopyridine-3-carboxylic acid;(2-amino-3-pyridinyl)methanol;3-bromoprop-1-ene;tert-butyl (1S,18S,20R)-17-oxo-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraene-19-carboxylate;tert-butyl (1R,3S,5S)-5-(prop-2-enoxymethyl)-3-[2-[3-(prop-2-enoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1S,18S,20R)-3,8-dioxa-14,19-diazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one;hydride;methane;(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;oxolane;3-(prop-2-enoxymethyl)pyridin-2-amine is sourced from PubChem (CID 157243080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).