2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 155835481

IUPAC2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)N(CC2CC2)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-5-19(6-8-22)14-23(12-15-3-4-15)18(24)17(19)13-25-2;3-2(4,5)1(6)7/h9-10,15,17H,3-8,11-14H2,1-2H3;(H,6,7)
InChIKeyNVDITYJLKZCNJT-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.15
Rot. Bonds6

About 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155835481) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155835481
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCOCC1C(=O)N(CC2CC2)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-5-19(6-8-22)14-23(12-15-3-4-15)18(24)17(19)13-25-2;3-2(4,5)1(6)7/h9-10,15,17H,3-8,11-14H2,1-2H3;(H,6,7)
InChIKeyNVDITYJLKZCNJT-UHFFFAOYSA-N
XLogP2.15
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 155835481) is 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is COCC1C(=O)N(CC2CC2)CC12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NVDITYJLKZCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-21-10-16(9-20-21)11-22-7-5-19(6-8-22)14-23(12-15-3-4-15)18(24)17(19)13-25-2;3-2(4,5)1(6)7/h9-10,15,17H,3-8,11-14H2,1-2H3;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).