4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H24F3N5O4 — CID 155825983

IUPAC4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc(C(=O)N2CCC3(CC2)NC(=O)CC3c2cnn(C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-13-7-14(10-20-9-13)18(26)24-5-3-19(4-6-24)16(8-17(25)22-19)15-11-21-23(2)12-15;3-2(4,5)1(6)7/h7,9-12,16H,3-6,8H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyKTQHJHOMDIOXHH-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.04
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155825983) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155825983
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc(C(=O)N2CCC3(CC2)NC(=O)CC3c2cnn(C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-13-7-14(10-20-9-13)18(26)24-5-3-19(4-6-24)16(8-17(25)22-19)15-11-21-23(2)12-15;3-2(4,5)1(6)7/h7,9-12,16H,3-6,8H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyKTQHJHOMDIOXHH-UHFFFAOYSA-N
XLogP2.04
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469870
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829009
(4S)-8-(5-methyl-1,2-oxazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469866
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
(4S)-4-(1-methylpyrazol-4-yl)-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97391794
(4R)-8-(5-methylfuran-2-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384121
4-(1-methylpyrazol-4-yl)-8-(6-methylpyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131643239
4-(1-methylpyrazol-4-yl)-8-(1-methylpyrrole-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131640370
4-(1-methylpyrazol-4-yl)-8-(oxane-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131660171
8-(4-methylbenzoyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134070711
N-[7-(5-methylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866198
8-(6-methylpyridine-3-carbonyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134070712

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155825983) is 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1cncc(C(=O)N2CCC3(CC2)NC(=O)CC3c2cnn(C)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KTQHJHOMDIOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C2HF3O2/c1-13-7-14(10-20-9-13)18(26)24-5-3-19(4-6-24)16(8-17(25)22-19)15-11-21-23(2)12-15;3-2(4,5)1(6)7/h7,9-12,16H,3-6,8H2,1-2H3,(H,22,25);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.45 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).