(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

C22H29F3N4O3S — CID 171695715

IUPAC(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1nccc1[C@@H]1CN(Cc2ccsc2)C[C@]12CCCN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4OS.C2HF3O2/c1-15(2)24-18(5-8-21-24)17-12-23(11-16-6-10-26-13-16)14-20(17)7-4-9-22(3)19(20)25;3-2(4,5)1(6)7/h5-6,8,10,13,15,17H,4,7,9,11-12,14H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1
InChIKeyCUSOJJOMBYCKSU-YFUYRHFLSA-N
MW486.56 g/mol
LogP4.00
Rot. Bonds4

About (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171695715) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
PubChem CID171695715
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1nccc1[C@@H]1CN(Cc2ccsc2)C[C@]12CCCN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4OS.C2HF3O2/c1-15(2)24-18(5-8-21-24)17-12-23(11-16-6-10-26-13-16)14-20(17)7-4-9-22(3)19(20)25;3-2(4,5)1(6)7/h5-6,8,10,13,15,17H,4,7,9,11-12,14H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1
InChIKeyCUSOJJOMBYCKSU-YFUYRHFLSA-N
XLogP4.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155859366
(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155867347
(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 155862124
(4S,5S)-2-acetyl-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866614
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
4-(methoxymethyl)-8-propan-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155860609
(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866711
(4S,5S)-2-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;tris(2,2,2-trifluoroacetic acid)
CID 155860505
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 171694504
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (CID 171695715) is (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is CC(C)n1nccc1[C@@H]1CN(Cc2ccsc2)C[C@]12CCCN(C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is CUSOJJOMBYCKSU-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H28N4OS.C2HF3O2/c1-15(2)24-18(5-8-21-24)17-12-23(11-16-6-10-26-13-16)14-20(17)7-4-9-22(3)19(20)25;3-2(4,5)1(6)7/h5-6,8,10,13,15,17H,4,7,9,11-12,14H2,1-3H3;(H,6,7)/t17-,20+;/m0./s1.
What are the key properties of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).