CID 159978567

C137H148BCl7F5N26O14 — CID 159978567

IUPAC—
SMILESC.C.C.C.C.C=CC(=O)N1CC(Nc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.CC(C)(C)OC(=O)N1CC(N)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(NC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3ccccc3F)nc21.O[B]Oc1ccccc1F
InChIInChI=1S/C30H32ClFN6O3.C28H26ClFN6O2.C22H17Cl2FN4O.C22H18ClFN4O2.C16H14Cl2N4O2.C8H16N2O2.C6H5BFO2.5CH4/c1-16(2)23-25(17(3)11-12-33-23)38-27-20(13-21(31)24(35-27)19-9-7-8-10-22(19)32)26(36-28(38)39)34-18-14-37(15-18)29(40)41-30(4,5)6;1-5-22(37)35-13-17(14-35)32-26-19-12-20(29)24(18-8-6-7-9-21(18)30)33-27(19)36(28(38)34-26)25-16(4)10-11-31-23(25)15(2)3;1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(24)28-22(29)30)10-15(23)18(27-21)13-6-4-5-7-16(13)25;1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-3-1-2-4-6(5)10-7-9;;;;;/h7-13,16,18H,14-15H2,1-6H3,(H,34,36,39);5-12,15,17H,1,13-14H2,2-4H3,(H,32,34,38);4-11H,1-3H3;4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);6H,4-5,9H2,1-3H3;1-4,9H;5*1H4
InChIKeyBLHQWGQBCRRBRP-UHFFFAOYSA-N
MW2736.83 g/mol
LogP28.74
Rot. Bonds21

About CID 159978567

CID 159978567 (PubChem CID 159978567) has the molecular formula C137H148BCl7F5N26O14 and a molecular weight of 2736.83 g/mol.

Molecular Properties

Compound NameCID 159978567
PubChem CID159978567
Molecular FormulaC137H148BCl7F5N26O14
Molecular Weight2736.83 g/mol
Exact Mass2731.95
IUPAC Name—
SMILESC.C.C.C.C.C=CC(=O)N1CC(Nc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.CC(C)(C)OC(=O)N1CC(N)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(NC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3ccccc3F)nc21.O[B]Oc1ccccc1F
InChIInChI=1S/C30H32ClFN6O3.C28H26ClFN6O2.C22H17Cl2FN4O.C22H18ClFN4O2.C16H14Cl2N4O2.C8H16N2O2.C6H5BFO2.5CH4/c1-16(2)23-25(17(3)11-12-33-23)38-27-20(13-21(31)24(35-27)19-9-7-8-10-22(19)32)26(36-28(38)39)34-18-14-37(15-18)29(40)41-30(4,5)6;1-5-22(37)35-13-17(14-35)32-26-19-12-20(29)24(18-8-6-7-9-21(18)30)33-27(19)36(28(38)34-26)25-16(4)10-11-31-23(25)15(2)3;1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(24)28-22(29)30)10-15(23)18(27-21)13-6-4-5-7-16(13)25;1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-3-1-2-4-6(5)10-7-9;;;;;/h7-13,16,18H,14-15H2,1-6H3,(H,34,36,39);5-12,15,17H,1,13-14H2,2-4H3,(H,32,34,38);4-11H,1-3H3;4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);6H,4-5,9H2,1-3H3;1-4,9H;5*1H4
InChIKeyBLHQWGQBCRRBRP-UHFFFAOYSA-N
XLogP28.74
TPSA502.22 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002736.83
LogP ≤ 528.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

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 159978567?
The IUPAC name of CID 159978567 (CID 159978567) is not available.
What is the SMILES notation for CID 159978567?
The canonical SMILES for CID 159978567 is C.C.C.C.C.C=CC(=O)N1CC(Nc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.CC(C)(C)OC(=O)N1CC(N)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(NC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3ccccc3F)nc21.O[B]Oc1ccccc1F.
What is the InChIKey of CID 159978567?
The InChIKey is BLHQWGQBCRRBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3.C28H26ClFN6O2.C22H17Cl2FN4O.C22H18ClFN4O2.C16H14Cl2N4O2.C8H16N2O2.C6H5BFO2.5CH4/c1-16(2)23-25(17(3)11-12-33-23)38-27-20(13-21(31)24(35-27)19-9-7-8-10-22(19)32)26(36-28(38)39)34-18-14-37(15-18)29(40)41-30(4,5)6;1-5-22(37)35-13-17(14-35)32-26-19-12-20(29)24(18-8-6-7-9-21(18)30)33-27(19)36(28(38)34-26)25-16(4)10-11-31-23(25)15(2)3;1-11(2)17-19(12(3)8-9-26-17)29-21-14(20(24)28-22(29)30)10-15(23)18(27-21)13-6-4-5-7-16(13)25;1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8(2,3)12-7(11)10-4-6(9)5-10;8-5-3-1-2-4-6(5)10-7-9;;;;;/h7-13,16,18H,14-15H2,1-6H3,(H,34,36,39);5-12,15,17H,1,13-14H2,2-4H3,(H,32,34,38);4-11H,1-3H3;4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);6H,4-5,9H2,1-3H3;1-4,9H;5*1H4.
What are the key properties of CID 159978567?
CID 159978567 has a molecular weight of 2736.83 g/mol, XLogP of 28.74, 21 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159978567 is sourced from PubChem (CID 159978567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).