CID 159410584

C57H49BBrF5N13O12S3 — CID 159410584

IUPAC—
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc(C#N)c(F)c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1.N#Cc1ccc(O[B]O)cc1F.NN.O
InChIInChI=1S/C19H13F2N3O3S.C19H16FN5O3S.C12H10BrFN2O3S.C7H4BFNO2.H4N2.H2O/c1-27-15-5-6-16(20)19(9-15)28(25,26)24-14-4-7-18(23-11-14)12-2-3-13(10-22)17(21)8-12;1-28-13-4-6-15(20)18(9-13)29(26,27)25-12-3-7-16(22-10-12)11-2-5-14-17(8-11)23-24-19(14)21;1-19-9-3-4-10(14)11(6-9)20(17,18)16-8-2-5-12(13)15-7-8;9-7-3-6(12-8-11)2-1-5(7)4-10;1-2;/h2-9,11,24H,1H3;2-10,25H,1H3,(H3,21,23,24);2-7,16H,1H3;1-3,11H;1-2H2;1H2
InChIKeyHAWLBIIOVNWOKL-UHFFFAOYSA-N
MW1390.00 g/mol
LogP8.25
Rot. Bonds16

About CID 159410584

CID 159410584 (PubChem CID 159410584) has the molecular formula C57H49BBrF5N13O12S3 and a molecular weight of 1390.00 g/mol.

Molecular Properties

Compound NameCID 159410584
PubChem CID159410584
Molecular FormulaC57H49BBrF5N13O12S3
Molecular Weight1390.00 g/mol
Exact Mass1388.20
IUPAC Name—
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc(C#N)c(F)c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1.N#Cc1ccc(O[B]O)cc1F.NN.O
InChIInChI=1S/C19H13F2N3O3S.C19H16FN5O3S.C12H10BrFN2O3S.C7H4BFNO2.H4N2.H2O/c1-27-15-5-6-16(20)19(9-15)28(25,26)24-14-4-7-18(23-11-14)12-2-3-13(10-22)17(21)8-12;1-28-13-4-6-15(20)18(9-13)29(26,27)25-12-3-7-16(22-10-12)11-2-5-14-17(8-11)23-24-19(14)21;1-19-9-3-4-10(14)11(6-9)20(17,18)16-8-2-5-12(13)15-7-8;9-7-3-6(12-8-11)2-1-5(7)4-10;1-2;/h2-9,11,24H,1H3;2-10,25H,1H3,(H3,21,23,24);2-7,16H,1H3;1-3,11H;1-2H2;1H2
InChIKeyHAWLBIIOVNWOKL-UHFFFAOYSA-N
XLogP8.25
TPSA420.15 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.00
LogP ≤ 58.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159410584?
The IUPAC name of CID 159410584 (CID 159410584) is not available.
What is the SMILES notation for CID 159410584?
The canonical SMILES for CID 159410584 is COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc(C#N)c(F)c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)nc2)c1.COc1ccc(F)c(S(=O)(=O)Nc2ccc(Br)nc2)c1.N#Cc1ccc(O[B]O)cc1F.NN.O.
What is the InChIKey of CID 159410584?
The InChIKey is HAWLBIIOVNWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3S.C19H16FN5O3S.C12H10BrFN2O3S.C7H4BFNO2.H4N2.H2O/c1-27-15-5-6-16(20)19(9-15)28(25,26)24-14-4-7-18(23-11-14)12-2-3-13(10-22)17(21)8-12;1-28-13-4-6-15(20)18(9-13)29(26,27)25-12-3-7-16(22-10-12)11-2-5-14-17(8-11)23-24-19(14)21;1-19-9-3-4-10(14)11(6-9)20(17,18)16-8-2-5-12(13)15-7-8;9-7-3-6(12-8-11)2-1-5(7)4-10;1-2;/h2-9,11,24H,1H3;2-10,25H,1H3,(H3,21,23,24);2-7,16H,1H3;1-3,11H;1-2H2;1H2.
What are the key properties of CID 159410584?
CID 159410584 has a molecular weight of 1390.00 g/mol, XLogP of 8.25, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159410584 is sourced from PubChem (CID 159410584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).