CID 161248842

C120H244Br2Cl8F5N27O10 — CID 161248842

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc4[nH]ccc34)nc3c(Cl)ncc(C4CC4)c23)CC1.CC(C)(C)OC(=O)c1c(Br)cnc(Cl)c1F.CC(C)(C)OC(=O)c1c(C2CC2)cnc(Cl)c1F.Clc1ncc(C2CC2)c2c(N3CCCCC3)nc(-c3ccnc4[nH]ccc34)nc12.Fc1cc(Br)cnc1Cl.N/C(=N\C(=O)c1c(C2CC2)cnc(Cl)c1F)c1ccnc2[nH]ccc12.O=C(O)c1c(C2CC2)cnc(Cl)c1F.O=c1[nH]c(-c2ccnc3[nH]ccc23)nc2c(Cl)ncc(C3CC3)c12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C26H28ClN7O2.C22H21ClN6.C17H13ClFN5O.C17H12ClN5O.C13H15ClFNO2.C10H10BrClFNO2.C9H7ClFNO2.C5H2BrClFN.CH4.66H2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-19-18(15-4-5-15)14-30-21(27)20(19)31-23(32-24)17-7-9-29-22-16(17)6-8-28-22;23-19-18-17(16(12-26-19)13-4-5-13)22(29-10-2-1-3-11-29)28-21(27-18)15-7-9-25-20-14(15)6-8-24-20;18-14-13(19)12(11(7-23-14)8-1-2-8)17(25)24-15(20)9-3-5-21-16-10(9)4-6-22-16;18-14-13-12(11(7-21-14)8-1-2-8)17(24)23-16(22-13)10-4-6-20-15-9(10)3-5-19-15;1-13(2,3)18-12(17)9-8(7-4-5-7)6-16-11(14)10(9)15;1-10(2,3)16-9(15)6-5(11)4-14-8(12)7(6)13;10-8-7(11)6(9(13)14)5(3-12-8)4-1-2-4;6-3-1-4(8)5(7)9-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,28,29);6-9,12-13H,1-5,10-11H2,(H,24,25);3-8H,1-2H2,(H,21,22)(H2,20,24,25);3-8H,1-2H2,(H,19,20)(H,22,23,24);6-7H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2,(H,13,14);1-2H;1H4;66*1H/i;;;;;;;;;63*1+1D;3*1+1
InChIKeyVAZPBARSMKENLO-GTHAFTMWSA-N
MW2893.66 g/mol
LogP46.07
Rot. Bonds16

About CID 161248842

CID 161248842 (PubChem CID 161248842) has the molecular formula C120H244Br2Cl8F5N27O10 and a molecular weight of 2893.66 g/mol.

Molecular Properties

Compound NameCID 161248842
PubChem CID161248842
Molecular FormulaC120H244Br2Cl8F5N27O10
Molecular Weight2893.66 g/mol
Exact Mass2886.33
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc4[nH]ccc34)nc3c(Cl)ncc(C4CC4)c23)CC1.CC(C)(C)OC(=O)c1c(Br)cnc(Cl)c1F.CC(C)(C)OC(=O)c1c(C2CC2)cnc(Cl)c1F.Clc1ncc(C2CC2)c2c(N3CCCCC3)nc(-c3ccnc4[nH]ccc34)nc12.Fc1cc(Br)cnc1Cl.N/C(=N\C(=O)c1c(C2CC2)cnc(Cl)c1F)c1ccnc2[nH]ccc12.O=C(O)c1c(C2CC2)cnc(Cl)c1F.O=c1[nH]c(-c2ccnc3[nH]ccc23)nc2c(Cl)ncc(C3CC3)c12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C26H28ClN7O2.C22H21ClN6.C17H13ClFN5O.C17H12ClN5O.C13H15ClFNO2.C10H10BrClFNO2.C9H7ClFNO2.C5H2BrClFN.CH4.66H2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-19-18(15-4-5-15)14-30-21(27)20(19)31-23(32-24)17-7-9-29-22-16(17)6-8-28-22;23-19-18-17(16(12-26-19)13-4-5-13)22(29-10-2-1-3-11-29)28-21(27-18)15-7-9-25-20-14(15)6-8-24-20;18-14-13(19)12(11(7-23-14)8-1-2-8)17(25)24-15(20)9-3-5-21-16-10(9)4-6-22-16;18-14-13-12(11(7-21-14)8-1-2-8)17(24)23-16(22-13)10-4-6-20-15-9(10)3-5-19-15;1-13(2,3)18-12(17)9-8(7-4-5-7)6-16-11(14)10(9)15;1-10(2,3)16-9(15)6-5(11)4-14-8(12)7(6)13;10-8-7(11)6(9(13)14)5(3-12-8)4-1-2-4;6-3-1-4(8)5(7)9-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,28,29);6-9,12-13H,1-5,10-11H2,(H,24,25);3-8H,1-2H2,(H,21,22)(H2,20,24,25);3-8H,1-2H2,(H,19,20)(H,22,23,24);6-7H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2,(H,13,14);1-2H;1H4;66*1H/i;;;;;;;;;63*1+1D;3*1+1
InChIKeyVAZPBARSMKENLO-GTHAFTMWSA-N
XLogP46.07
TPSA496.52 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002893.66
LogP ≤ 546.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of CID 161248842?
The IUPAC name of CID 161248842 (CID 161248842) is not available.
What is the SMILES notation for CID 161248842?
The canonical SMILES for CID 161248842 is C.CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc4[nH]ccc34)nc3c(Cl)ncc(C4CC4)c23)CC1.CC(C)(C)OC(=O)c1c(Br)cnc(Cl)c1F.CC(C)(C)OC(=O)c1c(C2CC2)cnc(Cl)c1F.Clc1ncc(C2CC2)c2c(N3CCCCC3)nc(-c3ccnc4[nH]ccc34)nc12.Fc1cc(Br)cnc1Cl.N/C(=N\C(=O)c1c(C2CC2)cnc(Cl)c1F)c1ccnc2[nH]ccc12.O=C(O)c1c(C2CC2)cnc(Cl)c1F.O=c1[nH]c(-c2ccnc3[nH]ccc23)nc2c(Cl)ncc(C3CC3)c12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 161248842?
The InChIKey is VAZPBARSMKENLO-GTHAFTMWSA-N. The full InChI is InChI=1S/C26H28ClN7O2.C22H21ClN6.C17H13ClFN5O.C17H12ClN5O.C13H15ClFNO2.C10H10BrClFNO2.C9H7ClFNO2.C5H2BrClFN.CH4.66H2/c1-26(2,3)36-25(35)34-12-10-33(11-13-34)24-19-18(15-4-5-15)14-30-21(27)20(19)31-23(32-24)17-7-9-29-22-16(17)6-8-28-22;23-19-18-17(16(12-26-19)13-4-5-13)22(29-10-2-1-3-11-29)28-21(27-18)15-7-9-25-20-14(15)6-8-24-20;18-14-13(19)12(11(7-23-14)8-1-2-8)17(25)24-15(20)9-3-5-21-16-10(9)4-6-22-16;18-14-13-12(11(7-21-14)8-1-2-8)17(24)23-16(22-13)10-4-6-20-15-9(10)3-5-19-15;1-13(2,3)18-12(17)9-8(7-4-5-7)6-16-11(14)10(9)15;1-10(2,3)16-9(15)6-5(11)4-14-8(12)7(6)13;10-8-7(11)6(9(13)14)5(3-12-8)4-1-2-4;6-3-1-4(8)5(7)9-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,28,29);6-9,12-13H,1-5,10-11H2,(H,24,25);3-8H,1-2H2,(H,21,22)(H2,20,24,25);3-8H,1-2H2,(H,19,20)(H,22,23,24);6-7H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2,(H,13,14);1-2H;1H4;66*1H/i;;;;;;;;;63*1+1D;3*1+1.
What are the key properties of CID 161248842?
CID 161248842 has a molecular weight of 2893.66 g/mol, XLogP of 46.07, 16 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161248842 is sourced from PubChem (CID 161248842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).