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

C20H22F3N5O4 — CID 155829009

IUPAC4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(C(=O)c2ccncc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-22-12-14(11-20-22)15-10-16(24)21-18(15)4-8-23(9-5-18)17(25)13-2-6-19-7-3-13;3-2(4,5)1(6)7/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,24);(H,6,7)
InChIKeyBMZJKILFKBPGDZ-UHFFFAOYSA-N
MW453.42 g/mol
LogP1.73
Rot. Bonds2

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

4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829009) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829009
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(C(=O)c2ccncc2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-22-12-14(11-20-22)15-10-16(24)21-18(15)4-8-23(9-5-18)17(25)13-2-6-19-7-3-13;3-2(4,5)1(6)7/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,24);(H,6,7)
InChIKeyBMZJKILFKBPGDZ-UHFFFAOYSA-N
XLogP1.73
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4S)-4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469870
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
(4S)-8-benzoyl-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97470012
8-(4-methylbenzoyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134070711
4-(1-methylpyrazol-4-yl)-8-(1-methylpyrrole-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131640370
(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
(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-(6-methylpyridine-3-carbonyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134070712
4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155844440

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155829009) is 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-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-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(C(=O)c2ccncc2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BMZJKILFKBPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c1-22-12-14(11-20-22)15-10-16(24)21-18(15)4-8-23(9-5-18)17(25)13-2-6-19-7-3-13;3-2(4,5)1(6)7/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3,(H,21,24);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 1.73, 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-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).