3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

C16H18F3N5O — CID 134076674

IUPAC3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(C2COC3(CCN(c4nccc(C(F)(F)F)n4)C3)C2)cn1
InChIInChI=1S/C16H18F3N5O/c1-23-8-12(7-21-23)11-6-15(25-9-11)3-5-24(10-15)14-20-4-2-13(22-14)16(17,18)19/h2,4,7-8,11H,3,5-6,9-10H2,1H3
InChIKeyMZERDRHXRGQIGD-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.38
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane

3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 134076674) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID134076674
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(C2COC3(CCN(c4nccc(C(F)(F)F)n4)C3)C2)cn1
InChIInChI=1S/C16H18F3N5O/c1-23-8-12(7-21-23)11-6-15(25-9-11)3-5-24(10-15)14-20-4-2-13(22-14)16(17,18)19/h2,4,7-8,11H,3,5-6,9-10H2,1H3
InChIKeyMZERDRHXRGQIGD-UHFFFAOYSA-N
XLogP2.38
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane (CID 134076674) is 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is Cn1cc(C2COC3(CCN(c4nccc(C(F)(F)F)n4)C3)C2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is MZERDRHXRGQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-23-8-12(7-21-23)11-6-15(25-9-11)3-5-24(10-15)14-20-4-2-13(22-14)16(17,18)19/h2,4,7-8,11H,3,5-6,9-10H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane?
3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 353.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 134076674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).