CID 58424755

C22H20F2N4O3 — CID 58424755

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1(CCCOC1)C2(F)F
InChIInChI=1S/C22H20F2N4O3/c1-28-19(26)27-21(31-28)17-11-16(15-5-2-4-14(10-15)12-25)6-7-18(17)30-20(22(21,23)24)8-3-9-29-13-20/h2,4-7,10-11H,3,8-9,13H2,1H3,(H2,26,27)
InChIKeyMGHJLZGHJVIWEX-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.15
Rot. Bonds1

About CID 58424755

CID 58424755 (PubChem CID 58424755) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol.

Molecular Properties

Compound NameCID 58424755
PubChem CID58424755
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1(CCCOC1)C2(F)F
InChIInChI=1S/C22H20F2N4O3/c1-28-19(26)27-21(31-28)17-11-16(15-5-2-4-14(10-15)12-25)6-7-18(17)30-20(22(21,23)24)8-3-9-29-13-20/h2,4-7,10-11H,3,8-9,13H2,1H3,(H2,26,27)
InChIKeyMGHJLZGHJVIWEX-UHFFFAOYSA-N
XLogP3.15
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58424755?
The IUPAC name of CID 58424755 (CID 58424755) is not available.
What is the SMILES notation for CID 58424755?
The canonical SMILES for CID 58424755 is CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC1(CCCOC1)C2(F)F.
What is the InChIKey of CID 58424755?
The InChIKey is MGHJLZGHJVIWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-28-19(26)27-21(31-28)17-11-16(15-5-2-4-14(10-15)12-25)6-7-18(17)30-20(22(21,23)24)8-3-9-29-13-20/h2,4-7,10-11H,3,8-9,13H2,1H3,(H2,26,27).
What are the key properties of CID 58424755?
CID 58424755 has a molecular weight of 426.42 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424755 is sourced from PubChem (CID 58424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).