US10231967, Example 106

C26H26F2N4O2 — CID 57384351

IUPAC—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)c1
InChIInChI=1S/C26H26F2N4O2/c1-15-23(30)32-26(31-15)22-12-17(19-9-16(14-29)10-21(11-19)33-2)3-4-18(22)13-25(26)7-5-20(6-8-25)34-24(27)28/h3-4,9-12,20,24H,5-8,13H2,1-2H3,(H2,30,32)
InChIKeyDZGFZIMDVXHKMA-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.94
Rot. Bonds4

About US10231967, Example 106

US10231967, Example 106 (PubChem CID 57384351) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol.

Molecular Properties

Compound NameUS10231967, Example 106
PubChem CID57384351
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)c1
InChIInChI=1S/C26H26F2N4O2/c1-15-23(30)32-26(31-15)22-12-17(19-9-16(14-29)10-21(11-19)33-2)3-4-18(22)13-25(26)7-5-20(6-8-25)34-24(27)28/h3-4,9-12,20,24H,5-8,13H2,1-2H3,(H2,30,32)
InChIKeyDZGFZIMDVXHKMA-UHFFFAOYSA-N
XLogP4.94
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze US10231967, Example 106 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 US10231967, Example 106?
The IUPAC name of US10231967, Example 106 (CID 57384351) is not available.
What is the SMILES notation for US10231967, Example 106?
The canonical SMILES for US10231967, Example 106 is COc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)c1.
What is the InChIKey of US10231967, Example 106?
The InChIKey is DZGFZIMDVXHKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-15-23(30)32-26(31-15)22-12-17(19-9-16(14-29)10-21(11-19)33-2)3-4-18(22)13-25(26)7-5-20(6-8-25)34-24(27)28/h3-4,9-12,20,24H,5-8,13H2,1-2H3,(H2,30,32).
What are the key properties of US10231967, Example 106?
US10231967, Example 106 has a molecular weight of 464.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US10231967, Example 106 is sourced from PubChem (CID 57384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).