CID 162037249

C122H169Br3F6N24O24S28 — CID 162037249

IUPAC—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@@](F)(CN)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](F)(CN=[N+]=[N-])C[C@H]1C(=O)OCc1ccccc1.CN(C)C[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@]1(F)CN[C@H](C(=O)Nc2cccc(Br)n2)C1.CO.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C20H29FN2O4.C18H26BrFN4O3.C18H23FN4O4.C18H25FN2O4.C16H14N4O3.C13H18BrFN4O.C13H23FN2O4.C5H5BrN2.CH4O.S7.S6.S5.S4.S3.S2.H2S/c1-19(2,3)27-18(25)23-14-20(21,13-22(4)5)11-16(23)17(24)26-12-15-9-7-6-8-10-15;1-17(2,3)27-16(26)24-11-18(20,10-23(4)5)9-12(24)15(25)22-14-8-6-7-13(19)21-14;1-17(2,3)27-16(25)23-12-18(19,11-21-22-20)9-14(23)15(24)26-10-13-7-5-4-6-8-13;1-17(2,3)25-16(23)21-12-18(19,11-20)9-14(21)15(22)24-10-13-7-5-4-6-8-13;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;1-19(2)8-13(15)6-9(16-7-13)12(20)18-11-5-3-4-10(14)17-11;1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18;6-4-2-1-3-5(7)8-4;1-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,16H,11-14H2,1-5H3;6-8,12H,9-11H2,1-5H3,(H,21,22,25);4-8,14H,9-12H2,1-3H3;4-8,14H,9-12,20H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);3-5,9,16H,6-8H2,1-2H3,(H,17,18,20);9H,6-8H2,1-5H3,(H,17,18);1-3H,(H2,7,8);2H,1H3;;;;;;;1H2/t16-,20-;12-,18-;2*14-,18-;;9-,13+;9-,13-;;;;;;;;;/m0000.00........./s1
InChIKeyYWURVWVJFRRVSQ-QFBQPFPRSA-N
MW3607.41 g/mol
LogP18.17
Rot. Bonds29

About CID 162037249

CID 162037249 (PubChem CID 162037249) has the molecular formula C122H169Br3F6N24O24S28 and a molecular weight of 3607.41 g/mol.

Molecular Properties

Compound NameCID 162037249
PubChem CID162037249
Molecular FormulaC122H169Br3F6N24O24S28
Molecular Weight3607.41 g/mol
Exact Mass3600.24
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@@](F)(CN)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](F)(CN=[N+]=[N-])C[C@H]1C(=O)OCc1ccccc1.CN(C)C[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@]1(F)CN[C@H](C(=O)Nc2cccc(Br)n2)C1.CO.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C20H29FN2O4.C18H26BrFN4O3.C18H23FN4O4.C18H25FN2O4.C16H14N4O3.C13H18BrFN4O.C13H23FN2O4.C5H5BrN2.CH4O.S7.S6.S5.S4.S3.S2.H2S/c1-19(2,3)27-18(25)23-14-20(21,13-22(4)5)11-16(23)17(24)26-12-15-9-7-6-8-10-15;1-17(2,3)27-16(26)24-11-18(20,10-23(4)5)9-12(24)15(25)22-14-8-6-7-13(19)21-14;1-17(2,3)27-16(25)23-12-18(19,11-21-22-20)9-14(23)15(24)26-10-13-7-5-4-6-8-13;1-17(2,3)25-16(23)21-12-18(19,11-20)9-14(21)15(22)24-10-13-7-5-4-6-8-13;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;1-19(2)8-13(15)6-9(16-7-13)12(20)18-11-5-3-4-10(14)17-11;1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18;6-4-2-1-3-5(7)8-4;1-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,16H,11-14H2,1-5H3;6-8,12H,9-11H2,1-5H3,(H,21,22,25);4-8,14H,9-12H2,1-3H3;4-8,14H,9-12,20H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);3-5,9,16H,6-8H2,1-2H3,(H,17,18,20);9H,6-8H2,1-5H3,(H,17,18);1-3H,(H2,7,8);2H,1H3;;;;;;;1H2/t16-,20-;12-,18-;2*14-,18-;;9-,13+;9-,13-;;;;;;;;;/m0000.00........./s1
InChIKeyYWURVWVJFRRVSQ-QFBQPFPRSA-N
XLogP18.17
TPSA604.76 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds29
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003607.41
LogP ≤ 518.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze CID 162037249 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162037249?
The IUPAC name of CID 162037249 (CID 162037249) is not available.
What is the SMILES notation for CID 162037249?
The canonical SMILES for CID 162037249 is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@@](F)(CN)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](F)(CN=[N+]=[N-])C[C@H]1C(=O)OCc1ccccc1.CN(C)C[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@]1(F)CN[C@H](C(=O)Nc2cccc(Br)n2)C1.CO.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 162037249?
The InChIKey is YWURVWVJFRRVSQ-QFBQPFPRSA-N. The full InChI is InChI=1S/C20H29FN2O4.C18H26BrFN4O3.C18H23FN4O4.C18H25FN2O4.C16H14N4O3.C13H18BrFN4O.C13H23FN2O4.C5H5BrN2.CH4O.S7.S6.S5.S4.S3.S2.H2S/c1-19(2,3)27-18(25)23-14-20(21,13-22(4)5)11-16(23)17(24)26-12-15-9-7-6-8-10-15;1-17(2,3)27-16(26)24-11-18(20,10-23(4)5)9-12(24)15(25)22-14-8-6-7-13(19)21-14;1-17(2,3)27-16(25)23-12-18(19,11-21-22-20)9-14(23)15(24)26-10-13-7-5-4-6-8-13;1-17(2,3)25-16(23)21-12-18(19,11-20)9-14(21)15(22)24-10-13-7-5-4-6-8-13;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;1-19(2)8-13(15)6-9(16-7-13)12(20)18-11-5-3-4-10(14)17-11;1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18;6-4-2-1-3-5(7)8-4;1-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h6-10,16H,11-14H2,1-5H3;6-8,12H,9-11H2,1-5H3,(H,21,22,25);4-8,14H,9-12H2,1-3H3;4-8,14H,9-12,20H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);3-5,9,16H,6-8H2,1-2H3,(H,17,18,20);9H,6-8H2,1-5H3,(H,17,18);1-3H,(H2,7,8);2H,1H3;;;;;;;1H2/t16-,20-;12-,18-;2*14-,18-;;9-,13+;9-,13-;;;;;;;;;/m0000.00........./s1.
What are the key properties of CID 162037249?
CID 162037249 has a molecular weight of 3607.41 g/mol, XLogP of 18.17, 29 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162037249 is sourced from PubChem (CID 162037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).