1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H29F3N4O3 — CID 155856637

IUPAC1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-16(22)4-5-17(21)6-8-20(9-7-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7)
InChIKeyHFADBOUULCDJGJ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.67
Rot. Bonds4

About 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155856637) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155856637
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-16(22)4-5-17(21)6-8-20(9-7-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7)
InChIKeyHFADBOUULCDJGJ-UHFFFAOYSA-N
XLogP2.67
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155856637) is 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HFADBOUULCDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-14(2)11-21-16(22)4-5-17(21)6-8-20(9-7-17)13-15-10-18-19(3)12-15;3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;(H,6,7).
What are the key properties of 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).