CID 67979574

C27H29FN4O2 — CID 67979574

IUPAC—
SMILESCOCc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F
InChIInChI=1S/C27H29FN4O2/c1-16-25(30)32-27(31-16)23-12-17(19-10-20(14-29)24(28)21(11-19)15-33-2)4-5-18(23)13-26(27)8-6-22(34-3)7-9-26/h4-5,10-12,22H,6-9,13,15H2,1-3H3,(H2,30,32)
InChIKeyXWRREAIVFZDEEK-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.63
Rot. Bonds4

About CID 67979574

CID 67979574 (PubChem CID 67979574) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol.

Molecular Properties

Compound NameCID 67979574
PubChem CID67979574
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name—
SMILESCOCc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F
InChIInChI=1S/C27H29FN4O2/c1-16-25(30)32-27(31-16)23-12-17(19-10-20(14-29)24(28)21(11-19)15-33-2)4-5-18(23)13-26(27)8-6-22(34-3)7-9-26/h4-5,10-12,22H,6-9,13,15H2,1-3H3,(H2,30,32)
InChIKeyXWRREAIVFZDEEK-UHFFFAOYSA-N
XLogP4.63
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67979574?
The IUPAC name of CID 67979574 (CID 67979574) is not available.
What is the SMILES notation for CID 67979574?
The canonical SMILES for CID 67979574 is COCc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F.
What is the InChIKey of CID 67979574?
The InChIKey is XWRREAIVFZDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16-25(30)32-27(31-16)23-12-17(19-10-20(14-29)24(28)21(11-19)15-33-2)4-5-18(23)13-26(27)8-6-22(34-3)7-9-26/h4-5,10-12,22H,6-9,13,15H2,1-3H3,(H2,30,32).
What are the key properties of CID 67979574?
CID 67979574 has a molecular weight of 460.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67979574 is sourced from PubChem (CID 67979574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).