CID 166078860

C27H29F3N6O3+ — CID 166078860

IUPAC—
SMILESCOc1cc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)cc(C2(C[C]3N=NC=[N+]3C)COC2)c1
InChIInChI=1S/C27H29F3N6O3/c1-33-17-31-32-24(33)11-26(15-39-16-26)19-8-20(10-21(9-19)38-2)35-14-23-22(27(28,29)30)7-18(13-36(23)25(35)37)12-34-5-3-4-6-34/h7-10,13-14,17H,3-6,11-12,15-16H2,1-2H3/q+1
InChIKeyJPGUFBWEFOUQTK-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.00
Rot. Bonds7

About CID 166078860

CID 166078860 (PubChem CID 166078860) has the molecular formula C27H29F3N6O3+ and a molecular weight of 542.56 g/mol.

Molecular Properties

Compound NameCID 166078860
PubChem CID166078860
Molecular FormulaC27H29F3N6O3+
Molecular Weight542.56 g/mol
Exact Mass542.22
IUPAC Name—
SMILESCOc1cc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)cc(C2(C[C]3N=NC=[N+]3C)COC2)c1
InChIInChI=1S/C27H29F3N6O3/c1-33-17-31-32-24(33)11-26(15-39-16-26)19-8-20(10-21(9-19)38-2)35-14-23-22(27(28,29)30)7-18(13-36(23)25(35)37)12-34-5-3-4-6-34/h7-10,13-14,17H,3-6,11-12,15-16H2,1-2H3/q+1
InChIKeyJPGUFBWEFOUQTK-UHFFFAOYSA-N
XLogP4.00
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 166078860 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 166078860?
The IUPAC name of CID 166078860 (CID 166078860) is not available.
What is the SMILES notation for CID 166078860?
The canonical SMILES for CID 166078860 is COc1cc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)cc(C2(C[C]3N=NC=[N+]3C)COC2)c1.
What is the InChIKey of CID 166078860?
The InChIKey is JPGUFBWEFOUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-33-17-31-32-24(33)11-26(15-39-16-26)19-8-20(10-21(9-19)38-2)35-14-23-22(27(28,29)30)7-18(13-36(23)25(35)37)12-34-5-3-4-6-34/h7-10,13-14,17H,3-6,11-12,15-16H2,1-2H3/q+1.
What are the key properties of CID 166078860?
CID 166078860 has a molecular weight of 542.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166078860 is sourced from PubChem (CID 166078860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).