CID 157328781

C59H55ClF6N16O9S3 — CID 157328781

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4ccnn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C29H23F3N8O4.C17H13N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32;1-10(23)17-13-6-11(2-3-14(13)21(20-17)9-16(24)25)12-7-18-15-4-5-19-22(15)8-12;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43);2-8H,9H2,1H3,(H,24,25);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t17-,21-,22+;;6-,7-,8+;;;;/m1.1..../s1
InChIKeyAEJNMMPCUFWTPS-RQRBWAKISA-N
MW1377.83 g/mol
LogP8.74
Rot. Bonds14

About CID 157328781

CID 157328781 (PubChem CID 157328781) has the molecular formula C59H55ClF6N16O9S3 and a molecular weight of 1377.83 g/mol.

Molecular Properties

Compound NameCID 157328781
PubChem CID157328781
Molecular FormulaC59H55ClF6N16O9S3
Molecular Weight1377.83 g/mol
Exact Mass1376.31
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4ccnn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C29H23F3N8O4.C17H13N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32;1-10(23)17-13-6-11(2-3-14(13)21(20-17)9-16(24)25)12-7-18-15-4-5-19-22(15)8-12;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43);2-8H,9H2,1H3,(H,24,25);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t17-,21-,22+;;6-,7-,8+;;;;/m1.1..../s1
InChIKeyAEJNMMPCUFWTPS-RQRBWAKISA-N
XLogP8.74
TPSA302.24 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.83
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 157328781?
The IUPAC name of CID 157328781 (CID 157328781) is not available.
What is the SMILES notation for CID 157328781?
The canonical SMILES for CID 157328781 is C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4ccnn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.
What is the InChIKey of CID 157328781?
The InChIKey is AEJNMMPCUFWTPS-RQRBWAKISA-N. The full InChI is InChI=1S/C29H23F3N8O4.C17H13N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32;1-10(23)17-13-6-11(2-3-14(13)21(20-17)9-16(24)25)12-7-18-15-4-5-19-22(15)8-12;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43);2-8H,9H2,1H3,(H,24,25);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t17-,21-,22+;;6-,7-,8+;;;;/m1.1..../s1.
What are the key properties of CID 157328781?
CID 157328781 has a molecular weight of 1377.83 g/mol, XLogP of 8.74, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157328781 is sourced from PubChem (CID 157328781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).