[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine

C30H36F3N5O2 — CID 170757089

IUPAC[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)(C)CN1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H24N4O.C14H12F3NO/c1-15(2,3)9-19-10-16(11-19)4-7-20(12-16)14(21)13-8-17-5-6-18-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h5-6,8H,4,7,9-12H2,1-3H3;2-8H,9H2,1H3
InChIKeyUAMRYYPCKKRNPU-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.58
Rot. Bonds5

About [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine

[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 170757089) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID170757089
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC Name[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)(C)CN1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H24N4O.C14H12F3NO/c1-15(2,3)9-19-10-16(11-19)4-7-20(12-16)14(21)13-8-17-5-6-18-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h5-6,8H,4,7,9-12H2,1-3H3;2-8H,9H2,1H3
InChIKeyUAMRYYPCKKRNPU-UHFFFAOYSA-N
XLogP5.58
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine (CID 170757089) is [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is CC(C)(C)CN1CC2(CCN(C(=O)c3cnccn3)C2)C1.COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is UAMRYYPCKKRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.C14H12F3NO/c1-15(2,3)9-19-10-16(11-19)4-7-20(12-16)14(21)13-8-17-5-6-18-13;1-19-9-12-3-2-4-13(18-12)10-5-7-11(8-6-10)14(15,16)17/h5-6,8H,4,7,9-12H2,1-3H3;2-8H,9H2,1H3.
What are the key properties of [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine?
[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 555.65 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone;2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 170757089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).