CID 159219985

C134H168Br4ClN23O24S21 — CID 159219985

IUPAC—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)OCc1ccccc1.Cl.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C27H24BrN7O3.2C18H23NO4.C16H20BrN3O3.C16H16N4O3.C11H12BrN3O.C11H17NO4.C10H17NO2.C5H5BrN2.2CH4.ClH.S6.S5.S4.S3.S2.H2S/c1-14(36)25-20-8-16(18-10-29-15(2)30-11-18)6-7-21(20)35(33-25)13-24(37)34-12-17-9-19(17)26(34)27(38)32-23-5-3-4-22(28)31-23;2*1-18(2,3)23-17(21)19-10-13-9-14(13)15(19)16(20)22-11-12-7-5-4-6-8-12;1-16(2,3)23-15(22)20-8-9-7-10(9)13(20)14(21)19-12-6-4-5-11(17)18-12;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;6-4-2-1-3-5(7)8-4;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,19,26H,9,12-13H2,1-2H3,(H,31,32,38);2*4-8,13-15H,9-11H2,1-3H3;4-6,9-10,13H,7-8H2,1-3H3,(H,18,19,21);3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,6-7,10,13H,4-5H2,(H,14,15,16);6-8H,4-5H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-3H,(H2,7,8);2*1H4;1H;;;;;;1H2/b;;;;17-16+;;;;;;;;;;;;;/t17-,19-,26+;2*13-,14-,15+;9-,10-,13+;;6-,7-,10+;6-,7-,8+;;;;;;;;;;;/m1101.11.........../s1
InChIKeyXRISXJAKGRXTGG-VUMAXDHQSA-N
MW3513.43 g/mol
LogP22.34
Rot. Bonds23

About CID 159219985

CID 159219985 (PubChem CID 159219985) has the molecular formula C134H168Br4ClN23O24S21 and a molecular weight of 3513.43 g/mol.

Molecular Properties

Compound NameCID 159219985
PubChem CID159219985
Molecular FormulaC134H168Br4ClN23O24S21
Molecular Weight3513.43 g/mol
Exact Mass3505.32
IUPAC Name—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)OCc1ccccc1.Cl.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C27H24BrN7O3.2C18H23NO4.C16H20BrN3O3.C16H16N4O3.C11H12BrN3O.C11H17NO4.C10H17NO2.C5H5BrN2.2CH4.ClH.S6.S5.S4.S3.S2.H2S/c1-14(36)25-20-8-16(18-10-29-15(2)30-11-18)6-7-21(20)35(33-25)13-24(37)34-12-17-9-19(17)26(34)27(38)32-23-5-3-4-22(28)31-23;2*1-18(2,3)23-17(21)19-10-13-9-14(13)15(19)16(20)22-11-12-7-5-4-6-8-12;1-16(2,3)23-15(22)20-8-9-7-10(9)13(20)14(21)19-12-6-4-5-11(17)18-12;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;6-4-2-1-3-5(7)8-4;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,19,26H,9,12-13H2,1-2H3,(H,31,32,38);2*4-8,13-15H,9-11H2,1-3H3;4-6,9-10,13H,7-8H2,1-3H3,(H,18,19,21);3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,6-7,10,13H,4-5H2,(H,14,15,16);6-8H,4-5H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-3H,(H2,7,8);2*1H4;1H;;;;;;1H2/b;;;;17-16+;;;;;;;;;;;;;/t17-,19-,26+;2*13-,14-,15+;9-,10-,13+;;6-,7-,10+;6-,7-,8+;;;;;;;;;;;/m1101.11.........../s1
InChIKeyXRISXJAKGRXTGG-VUMAXDHQSA-N
XLogP22.34
TPSA611.52 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds23
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003513.43
LogP ≤ 522.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 159219985 with MolForge

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

Launch Full Analysis

Related Compounds

CID 167565160
CID 167565160
CID 159054099
CID 159054099
CID 162201359
CID 162201359
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622254
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 138626430
(2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide
CID 126643156
(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 159000385
CID 158226772
CID 158226772
CID 160943848
CID 160943848
(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane
CID 159424117
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 171400026
[2-[1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-3-yl]-2-oxoethoxy]-hydroxy-oxophosphanium
CID 174215843

Frequently Asked Questions

What is the IUPAC name of CID 159219985?
The IUPAC name of CID 159219985 (CID 159219985) is not available.
What is the SMILES notation for CID 159219985?
The canonical SMILES for CID 159219985 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC2CC2C1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)OCc1ccccc1.Cl.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.
What is the InChIKey of CID 159219985?
The InChIKey is XRISXJAKGRXTGG-VUMAXDHQSA-N. The full InChI is InChI=1S/C27H24BrN7O3.2C18H23NO4.C16H20BrN3O3.C16H16N4O3.C11H12BrN3O.C11H17NO4.C10H17NO2.C5H5BrN2.2CH4.ClH.S6.S5.S4.S3.S2.H2S/c1-14(36)25-20-8-16(18-10-29-15(2)30-11-18)6-7-21(20)35(33-25)13-24(37)34-12-17-9-19(17)26(34)27(38)32-23-5-3-4-22(28)31-23;2*1-18(2,3)23-17(21)19-10-13-9-14(13)15(19)16(20)22-11-12-7-5-4-6-8-12;1-16(2,3)23-15(22)20-8-9-7-10(9)13(20)14(21)19-12-6-4-5-11(17)18-12;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-8-2-1-3-9(14-8)15-11(16)10-7-4-6(7)5-13-10;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;6-4-2-1-3-5(7)8-4;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,17,19,26H,9,12-13H2,1-2H3,(H,31,32,38);2*4-8,13-15H,9-11H2,1-3H3;4-6,9-10,13H,7-8H2,1-3H3,(H,18,19,21);3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,6-7,10,13H,4-5H2,(H,14,15,16);6-8H,4-5H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-3H,(H2,7,8);2*1H4;1H;;;;;;1H2/b;;;;17-16+;;;;;;;;;;;;;/t17-,19-,26+;2*13-,14-,15+;9-,10-,13+;;6-,7-,10+;6-,7-,8+;;;;;;;;;;;/m1101.11.........../s1.
What are the key properties of CID 159219985?
CID 159219985 has a molecular weight of 3513.43 g/mol, XLogP of 22.34, 23 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159219985 is sourced from PubChem (CID 159219985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).