CID 67979583

C26H27FN4O2 — CID 67979583

IUPAC—
SMILESCOc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F
InChIInChI=1S/C26H27FN4O2/c1-15-24(29)31-26(30-15)21-11-16(18-10-19(14-28)23(27)22(12-18)33-3)4-5-17(21)13-25(26)8-6-20(32-2)7-9-25/h4-5,10-12,20H,6-9,13H2,1-3H3,(H2,29,31)/t20?,25?,26-/m0/s1
InChIKeyXTQZDTBINKMEKZ-GMLZKYASSA-N
MW446.53 g/mol
LogP4.49
Rot. Bonds3

About CID 67979583

CID 67979583 (PubChem CID 67979583) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol.

Molecular Properties

Compound NameCID 67979583
PubChem CID67979583
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name—
SMILESCOc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F
InChIInChI=1S/C26H27FN4O2/c1-15-24(29)31-26(30-15)21-11-16(18-10-19(14-28)23(27)22(12-18)33-3)4-5-17(21)13-25(26)8-6-20(32-2)7-9-25/h4-5,10-12,20H,6-9,13H2,1-3H3,(H2,29,31)/t20?,25?,26-/m0/s1
InChIKeyXTQZDTBINKMEKZ-GMLZKYASSA-N
XLogP4.49
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 67979583?
The IUPAC name of CID 67979583 (CID 67979583) is not available.
What is the SMILES notation for CID 67979583?
The canonical SMILES for CID 67979583 is COc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F.
What is the InChIKey of CID 67979583?
The InChIKey is XTQZDTBINKMEKZ-GMLZKYASSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-24(29)31-26(30-15)21-11-16(18-10-19(14-28)23(27)22(12-18)33-3)4-5-17(21)13-25(26)8-6-20(32-2)7-9-25/h4-5,10-12,20H,6-9,13H2,1-3H3,(H2,29,31)/t20?,25?,26-/m0/s1.
What are the key properties of CID 67979583?
CID 67979583 has a molecular weight of 446.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979583 is sourced from PubChem (CID 67979583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).