CID 167559425

C43H52F4N16O3S2 — CID 167559425

IUPAC—
SMILESC.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)[C@@H]5CC5(F)F)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)c3)n2)cn1.O=C(O)[C@@H]1CC1(F)F.S.S.[2H][3H]
InChIInChI=1S/C21H20F2N8O.C17H18N8.C4H4F2O2.CH4.2H2S.H2/c1-29-11-15(9-26-29)27-19-25-6-2-17(28-19)14-3-7-31(10-14)20(4-5-24)12-30(13-20)18(32)16-8-21(16,22)23;1-24-10-14(8-21-24)22-16-20-6-2-15(23-16)13-3-7-25(9-13)17(4-5-18)11-19-12-17;5-4(6)1-2(4)3(7)8;;;;/h2-3,6-7,9-11,16H,4,8,12-13H2,1H3,(H,25,27,28);2-3,6-10,19H,4,11-12H2,1H3,(H,20,22,23);2H,1H2,(H,7,8);1H4;2*1H2;1H/t16-;;2-;;;;/m0.0..../s1/i;;;;;;1+2D
InChIKeyDLLDYXHSJVEZAA-JLTHDYGPSA-N
MW984.14 g/mol
LogP6.00
Rot. Bonds12

About CID 167559425

CID 167559425 (PubChem CID 167559425) has the molecular formula C43H52F4N16O3S2 and a molecular weight of 984.14 g/mol.

Molecular Properties

Compound NameCID 167559425
PubChem CID167559425
Molecular FormulaC43H52F4N16O3S2
Molecular Weight984.14 g/mol
Exact Mass983.39
IUPAC Name—
SMILESC.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)[C@@H]5CC5(F)F)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)c3)n2)cn1.O=C(O)[C@@H]1CC1(F)F.S.S.[2H][3H]
InChIInChI=1S/C21H20F2N8O.C17H18N8.C4H4F2O2.CH4.2H2S.H2/c1-29-11-15(9-26-29)27-19-25-6-2-17(28-19)14-3-7-31(10-14)20(4-5-24)12-30(13-20)18(32)16-8-21(16,22)23;1-24-10-14(8-21-24)22-16-20-6-2-15(23-16)13-3-7-25(9-13)17(4-5-18)11-19-12-17;5-4(6)1-2(4)3(7)8;;;;/h2-3,6-7,9-11,16H,4,8,12-13H2,1H3,(H,25,27,28);2-3,6-10,19H,4,11-12H2,1H3,(H,20,22,23);2H,1H2,(H,7,8);1H4;2*1H2;1H/t16-;;2-;;;;/m0.0..../s1/i;;;;;;1+2D
InChIKeyDLLDYXHSJVEZAA-JLTHDYGPSA-N
XLogP6.00
TPSA238.34 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.14
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of CID 167559425?
The IUPAC name of CID 167559425 (CID 167559425) is not available.
What is the SMILES notation for CID 167559425?
The canonical SMILES for CID 167559425 is C.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)[C@@H]5CC5(F)F)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)c3)n2)cn1.O=C(O)[C@@H]1CC1(F)F.S.S.[2H][3H].
What is the InChIKey of CID 167559425?
The InChIKey is DLLDYXHSJVEZAA-JLTHDYGPSA-N. The full InChI is InChI=1S/C21H20F2N8O.C17H18N8.C4H4F2O2.CH4.2H2S.H2/c1-29-11-15(9-26-29)27-19-25-6-2-17(28-19)14-3-7-31(10-14)20(4-5-24)12-30(13-20)18(32)16-8-21(16,22)23;1-24-10-14(8-21-24)22-16-20-6-2-15(23-16)13-3-7-25(9-13)17(4-5-18)11-19-12-17;5-4(6)1-2(4)3(7)8;;;;/h2-3,6-7,9-11,16H,4,8,12-13H2,1H3,(H,25,27,28);2-3,6-10,19H,4,11-12H2,1H3,(H,20,22,23);2H,1H2,(H,7,8);1H4;2*1H2;1H/t16-;;2-;;;;/m0.0..../s1/i;;;;;;1+2D.
What are the key properties of CID 167559425?
CID 167559425 has a molecular weight of 984.14 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167559425 is sourced from PubChem (CID 167559425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).