CID 167646978

C57H76BBr3Cl7F3LiN18O3S — CID 167646978

IUPAC—
SMILESC.C.C.C.C.C.C.O=CC(F)(F)F.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.C2HF3O.7CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;3-2(4,5)1-6;;;;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;1H;7*1H4;3H;/q;;;;;-1;;;;;;;;;;+1/i5*1D3;;;;;;;;;;;
InChIKeyKRIJYLXHVBSIDN-VKTZFJBPSA-N
MW1671.15 g/mol
LogP17.27
Rot. Bonds11

About CID 167646978

CID 167646978 (PubChem CID 167646978) has the molecular formula C57H76BBr3Cl7F3LiN18O3S and a molecular weight of 1671.15 g/mol.

Molecular Properties

Compound NameCID 167646978
PubChem CID167646978
Molecular FormulaC57H76BBr3Cl7F3LiN18O3S
Molecular Weight1671.15 g/mol
Exact Mass1664.26
IUPAC Name—
SMILESC.C.C.C.C.C.C.O=CC(F)(F)F.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.C2HF3O.7CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;3-2(4,5)1-6;;;;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;1H;7*1H4;3H;/q;;;;;-1;;;;;;;;;;+1/i5*1D3;;;;;;;;;;;
InChIKeyKRIJYLXHVBSIDN-VKTZFJBPSA-N
XLogP17.27
TPSA236.89 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.15
LogP ≤ 517.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;6-chloro-N-methylpyrazin-2-amine;3,5-dibromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(Z)-3-methylpent-2-enyl]pyrazin-2-amine;3,5-dibromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine;2-ethyl-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine
CID 158557046
2-bromo-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;6-chloro-N-methylpyrazin-2-amine;3,5-dibromo-N-(3-ethylpent-2-enyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine;3,5-dibromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine;2-ethyl-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;3-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-methyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine
CID 158797231
CID 167565406
CID 167565406

Frequently Asked Questions

What is the IUPAC name of CID 167646978?
The IUPAC name of CID 167646978 (CID 167646978) is not available.
What is the SMILES notation for CID 167646978?
The canonical SMILES for CID 167646978 is C.C.C.C.C.C.C.O=CC(F)(F)F.[2H]C([2H])([2H])c1nc(Br)c2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(N)ncc(Cl)n12.[2H]C([2H])([2H])c1nc(Br)c2c(NCc3ccc(OC)cc3OC)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)ncc(Cl)n12.[2H]C([2H])([2H])c1ncc2c(Cl)nccn12.[B]=NS.[CH2-]CCC.[Li+].
What is the InChIKey of CID 167646978?
The InChIKey is KRIJYLXHVBSIDN-VKTZFJBPSA-N. The full InChI is InChI=1S/C16H16BrClN4O2.C7H4BrCl2N3.C7H6BrClN4.C7H5Cl2N3.C7H6ClN3.C4H9.C2HF3O.7CH4.BHNS.Li/c1-9-21-15(17)14-16(20-8-13(18)22(9)14)19-7-10-4-5-11(23-2)6-12(10)24-3;2*1-3-12-6(8)5-7(10)11-2-4(9)13(3)5;1-4-10-2-5-7(9)11-3-6(8)12(4)5;1-5-10-4-6-7(8)9-2-3-11(5)6;1-3-4-2;3-2(4,5)1-6;;;;;;;;1-2-3;/h4-6,8H,7H2,1-3H3,(H,19,20);2H,1H3;2H,1H3,(H2,10,11);2-3H,1H3;2-4H,1H3;1,3-4H2,2H3;1H;7*1H4;3H;/q;;;;;-1;;;;;;;;;;+1/i5*1D3;;;;;;;;;;;.
What are the key properties of CID 167646978?
CID 167646978 has a molecular weight of 1671.15 g/mol, XLogP of 17.27, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167646978 is sourced from PubChem (CID 167646978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).