CID 157290457

C110H101BCl11F2N26O12 — CID 157290457

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN[C@@H](C)C1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ncccc1C1CC1.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ncccc1C1CC1.O=c1[nH]c(=O)n(-c2ncccc2C2CC2)c2nc(Cl)c(Cl)cc12.O[B]Oc1ccccc1F
InChIInChI=1S/C29H26ClFN6O2.C23H22Cl2N6O2.C15H11Cl3N4O2.C15H10Cl2N4O2.C8H14N2O.C8H10N2.C6H5BFO2.C6H3Cl3N2O/c1-3-24(38)35-13-14-36(17(2)16-35)27-21-15-22(30)25(20-7-4-5-9-23(20)31)33-28(21)37(29(39)34-27)26-19(18-10-11-18)8-6-12-32-26;1-3-18(32)29-9-10-30(13(2)12-29)21-16-11-17(24)19(25)27-22(16)31(23(33)28-21)20-15(14-6-7-14)5-4-8-26-20;16-10-6-9(11(17)20-12(10)18)14(23)22-15(24)21-13-8(7-3-4-7)2-1-5-19-13;16-10-6-9-13(19-11(10)17)21(15(23)20-14(9)22)12-8(7-3-4-7)2-1-5-18-12;1-3-8(11)10-5-4-9-7(2)6-10;9-8-7(6-3-4-6)2-1-5-10-8;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9/h3-9,12,15,17-18H,1,10-11,13-14,16H2,2H3;3-5,8,11,13-14H,1,6-7,9-10,12H2,2H3;1-2,5-7H,3-4H2,(H2,19,21,22,23,24);1-2,5-7H,3-4H2,(H,20,22,23);3,7,9H,1,4-6H2,2H3;1-2,5-6H,3-4H2,(H2,9,10);1-4,9H;1H,(H2,10,12)/t17-;13-;;;7-;;;/m00..0.../s1
InChIKeyKPFSBMMALKGVNW-DHFKYGCUSA-N
MW2417.98 g/mol
LogP19.65
Rot. Bonds19

About CID 157290457

CID 157290457 (PubChem CID 157290457) has the molecular formula C110H101BCl11F2N26O12 and a molecular weight of 2417.98 g/mol.

Molecular Properties

Compound NameCID 157290457
PubChem CID157290457
Molecular FormulaC110H101BCl11F2N26O12
Molecular Weight2417.98 g/mol
Exact Mass2411.47
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN[C@@H](C)C1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ncccc1C1CC1.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ncccc1C1CC1.O=c1[nH]c(=O)n(-c2ncccc2C2CC2)c2nc(Cl)c(Cl)cc12.O[B]Oc1ccccc1F
InChIInChI=1S/C29H26ClFN6O2.C23H22Cl2N6O2.C15H11Cl3N4O2.C15H10Cl2N4O2.C8H14N2O.C8H10N2.C6H5BFO2.C6H3Cl3N2O/c1-3-24(38)35-13-14-36(17(2)16-35)27-21-15-22(30)25(20-7-4-5-9-23(20)31)33-28(21)37(29(39)34-27)26-19(18-10-11-18)8-6-12-32-26;1-3-18(32)29-9-10-30(13(2)12-29)21-16-11-17(24)19(25)27-22(16)31(23(33)28-21)20-15(14-6-7-14)5-4-8-26-20;16-10-6-9(11(17)20-12(10)18)14(23)22-15(24)21-13-8(7-3-4-7)2-1-5-19-13;16-10-6-9-13(19-11(10)17)21(15(23)20-14(9)22)12-8(7-3-4-7)2-1-5-18-12;1-3-8(11)10-5-4-9-7(2)6-10;9-8-7(6-3-4-6)2-1-5-10-8;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9/h3-9,12,15,17-18H,1,10-11,13-14,16H2,2H3;3-5,8,11,13-14H,1,6-7,9-10,12H2,2H3;1-2,5-7H,3-4H2,(H2,19,21,22,23,24);1-2,5-7H,3-4H2,(H,20,22,23);3,7,9H,1,4-6H2,2H3;1-2,5-6H,3-4H2,(H2,9,10);1-4,9H;1H,(H2,10,12)/t17-;13-;;;7-;;;/m00..0.../s1
InChIKeyKPFSBMMALKGVNW-DHFKYGCUSA-N
XLogP19.65
TPSA489.75 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002417.98
LogP ≤ 519.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157290457?
The IUPAC name of CID 157290457 (CID 157290457) is not available.
What is the SMILES notation for CID 157290457?
The canonical SMILES for CID 157290457 is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN[C@@H](C)C1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.Nc1ncccc1C1CC1.O=C(NC(=O)c1cc(Cl)c(Cl)nc1Cl)Nc1ncccc1C1CC1.O=c1[nH]c(=O)n(-c2ncccc2C2CC2)c2nc(Cl)c(Cl)cc12.O[B]Oc1ccccc1F.
What is the InChIKey of CID 157290457?
The InChIKey is KPFSBMMALKGVNW-DHFKYGCUSA-N. The full InChI is InChI=1S/C29H26ClFN6O2.C23H22Cl2N6O2.C15H11Cl3N4O2.C15H10Cl2N4O2.C8H14N2O.C8H10N2.C6H5BFO2.C6H3Cl3N2O/c1-3-24(38)35-13-14-36(17(2)16-35)27-21-15-22(30)25(20-7-4-5-9-23(20)31)33-28(21)37(29(39)34-27)26-19(18-10-11-18)8-6-12-32-26;1-3-18(32)29-9-10-30(13(2)12-29)21-16-11-17(24)19(25)27-22(16)31(23(33)28-21)20-15(14-6-7-14)5-4-8-26-20;16-10-6-9(11(17)20-12(10)18)14(23)22-15(24)21-13-8(7-3-4-7)2-1-5-19-13;16-10-6-9-13(19-11(10)17)21(15(23)20-14(9)22)12-8(7-3-4-7)2-1-5-18-12;1-3-8(11)10-5-4-9-7(2)6-10;9-8-7(6-3-4-6)2-1-5-10-8;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9/h3-9,12,15,17-18H,1,10-11,13-14,16H2,2H3;3-5,8,11,13-14H,1,6-7,9-10,12H2,2H3;1-2,5-7H,3-4H2,(H2,19,21,22,23,24);1-2,5-7H,3-4H2,(H,20,22,23);3,7,9H,1,4-6H2,2H3;1-2,5-6H,3-4H2,(H2,9,10);1-4,9H;1H,(H2,10,12)/t17-;13-;;;7-;;;/m00..0.../s1.
What are the key properties of CID 157290457?
CID 157290457 has a molecular weight of 2417.98 g/mol, XLogP of 19.65, 19 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157290457 is sourced from PubChem (CID 157290457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).