[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone

C25H22F3N7O2 — CID 59472164

IUPAC[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2C(F)(F)F)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H22F3N7O2/c26-25(27,28)18-13-16(24(36)35-11-4-9-30-10-12-35)7-8-17(18)19-14-31-21(29)20(32-19)23-34-33-22(37-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,30H,4,9-12H2,(H2,29,31)
InChIKeyYXVIPYVNIRPROZ-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.90
Rot. Bonds4

About [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 59472164) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID59472164
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2C(F)(F)F)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H22F3N7O2/c26-25(27,28)18-13-16(24(36)35-11-4-9-30-10-12-35)7-8-17(18)19-14-31-21(29)20(32-19)23-34-33-22(37-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,30H,4,9-12H2,(H2,29,31)
InChIKeyYXVIPYVNIRPROZ-UHFFFAOYSA-N
XLogP3.90
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone (CID 59472164) is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2C(F)(F)F)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is YXVIPYVNIRPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c26-25(27,28)18-13-16(24(36)35-11-4-9-30-10-12-35)7-8-17(18)19-14-31-21(29)20(32-19)23-34-33-22(37-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,30H,4,9-12H2,(H2,29,31).
What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 509.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59472164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).