1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H21F3N4O2 — CID 155838562

IUPAC1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3CC3CC3)C2)nc1
InChIInChI=1S/C14H20N4.C2HF3O2/c1-6-15-13(16-7-1)17-8-4-14(11-17)5-9-18(14)10-12-2-3-12;3-2(4,5)1(6)7/h1,6-7,12H,2-5,8-11H2;(H,6,7)
InChIKeyAALOGUHJPDYGEK-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.17
Rot. Bonds3

About 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155838562) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155838562
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3CC3CC3)C2)nc1
InChIInChI=1S/C14H20N4.C2HF3O2/c1-6-15-13(16-7-1)17-8-4-14(11-17)5-9-18(14)10-12-2-3-12;3-2(4,5)1(6)7/h1,6-7,12H,2-5,8-11H2;(H,6,7)
InChIKeyAALOGUHJPDYGEK-UHFFFAOYSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155838562) is 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3CC3CC3)C2)nc1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is AALOGUHJPDYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.C2HF3O2/c1-6-15-13(16-7-1)17-8-4-14(11-17)5-9-18(14)10-12-2-3-12;3-2(4,5)1(6)7/h1,6-7,12H,2-5,8-11H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 358.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).