CID 71548079

C26H26FN3O — CID 71548079

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(C=C(F)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)
InChIKeyFQNMTDWTQKFWEO-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.67
Rot. Bonds2

About CID 71548079

CID 71548079 (PubChem CID 71548079) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol.

Molecular Properties

Compound NameCID 71548079
PubChem CID71548079
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(C=C(F)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30)
InChIKeyFQNMTDWTQKFWEO-UHFFFAOYSA-N
XLogP4.67
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 71548079 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 71548079?
The IUPAC name of CID 71548079 (CID 71548079) is not available.
What is the SMILES notation for CID 71548079?
The canonical SMILES for CID 71548079 is CC#Cc1cncc(-c2ccc3c(c2)C2(C=C(F)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 71548079?
The InChIKey is FQNMTDWTQKFWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-3-4-17-11-20(16-29-15-17)18-5-6-19-13-25(9-7-21(31-2)8-10-25)26(22(19)12-18)14-23(27)24(28)30-26/h5-6,11-12,14-16,21H,7-10,13H2,1-2H3,(H2,28,30).
What are the key properties of CID 71548079?
CID 71548079 has a molecular weight of 415.51 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71548079 is sourced from PubChem (CID 71548079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).