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

C21H30F6N4O5 — CID 171686091

IUPAC1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;2*(H,6,7)
InChIKeyMQJYZEWOCPIKSZ-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.30
Rot. Bonds4

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

1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686091) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686091
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC Name1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;2*(H,6,7)
InChIKeyMQJYZEWOCPIKSZ-UHFFFAOYSA-N
XLogP3.30
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171686091) is 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MQJYZEWOCPIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h10,12,14H,4-9,11,13H2,1-3H3;2*(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;bis(2,2,2-trifluoroacetic acid)?
1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).