1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

C16H19F3N6 — CID 131658574

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1
InChIInChI=1S/C16H19F3N6/c1-23-9-12(8-21-23)10-25-7-4-15(25)3-6-24(11-15)14-20-5-2-13(22-14)16(17,18)19/h2,5,8-9H,3-4,6-7,10-11H2,1H3
InChIKeyQHERZIJIIKPGLC-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.08
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (PubChem CID 131658574) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
PubChem CID131658574
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1
InChIInChI=1S/C16H19F3N6/c1-23-9-12(8-21-23)10-25-7-4-15(25)3-6-24(11-15)14-20-5-2-13(22-14)16(17,18)19/h2,5,8-9H,3-4,6-7,10-11H2,1H3
InChIKeyQHERZIJIIKPGLC-UHFFFAOYSA-N
XLogP2.08
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (CID 131658574) is 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is Cn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The InChIKey is QHERZIJIIKPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c1-23-9-12(8-21-23)10-25-7-4-15(25)3-6-24(11-15)14-20-5-2-13(22-14)16(17,18)19/h2,5,8-9H,3-4,6-7,10-11H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane has a molecular weight of 352.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is sourced from PubChem (CID 131658574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).