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

C18H20F6N6O2 — CID 155835981

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6.C2HF3O2/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;3-2(4,5)1(6)7/h2,5,8-9H,3-4,6-7,10-11H2,1H3;(H,6,7)
InChIKeyMQIPQKXBJWQCSE-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.72
Rot. Bonds3

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

1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155835981) has the molecular formula C18H20F6N6O2 and a molecular weight of 466.39 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155835981
Molecular FormulaC18H20F6N6O2
Molecular Weight466.39 g/mol
Exact Mass466.16
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6.C2HF3O2/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;3-2(4,5)1(6)7/h2,5,8-9H,3-4,6-7,10-11H2,1H3;(H,6,7)
InChIKeyMQIPQKXBJWQCSE-UHFFFAOYSA-N
XLogP2.72
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155835981) is 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC23CCN(c2nccc(C(F)(F)F)n2)C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is MQIPQKXBJWQCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6.C2HF3O2/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;3-2(4,5)1(6)7/h2,5,8-9H,3-4,6-7,10-11H2,1H3;(H,6,7).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1-[(1-methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 466.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).