CID 161498372

C104H100BBrCl3F9N20O16 — CID 161498372

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H4;1H;1H2/t19-,26+;;10-,15+;;;;;;;/m1.1......./s1/i/hD
InChIKeyAHYAPRDRNSHOPY-UWKDRQMZSA-N
MW2255.13 g/mol
LogP15.22
Rot. Bonds22

About CID 161498372

CID 161498372 (PubChem CID 161498372) has the molecular formula C104H100BBrCl3F9N20O16 and a molecular weight of 2255.13 g/mol.

Molecular Properties

Compound NameCID 161498372
PubChem CID161498372
Molecular FormulaC104H100BBrCl3F9N20O16
Molecular Weight2255.13 g/mol
Exact Mass2251.59
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H4;1H;1H2/t19-,26+;;10-,15+;;;;;;;/m1.1......./s1/i/hD
InChIKeyAHYAPRDRNSHOPY-UWKDRQMZSA-N
XLogP15.22
TPSA547.60 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.13
LogP ≤ 515.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161498372?
The IUPAC name of CID 161498372 (CID 161498372) is not available.
What is the SMILES notation for CID 161498372?
The canonical SMILES for CID 161498372 is C.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.[2H]O.
What is the InChIKey of CID 161498372?
The InChIKey is AHYAPRDRNSHOPY-UWKDRQMZSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;1H4;1H;1H2/t19-,26+;;10-,15+;;;;;;;/m1.1......./s1/i/hD.
What are the key properties of CID 161498372?
CID 161498372 has a molecular weight of 2255.13 g/mol, XLogP of 15.22, 22 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161498372 is sourced from PubChem (CID 161498372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).