(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)

C32H34F9N5O8 — CID 155860505

IUPAC(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)
SMILESCOc1ccc(CN2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4ccncc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O2.3C2HF3O2/c1-29-24(10-14-28-29)23-18-30(16-20-4-6-22(33-2)7-5-20)19-26(23)11-3-15-31(25(26)32)17-21-8-12-27-13-9-21;3*3-2(4,5)1(6)7/h4-10,12-14,23H,3,11,15-19H2,1-2H3;3*(H,6,7)/t23-,26+;;;/m0.../s1
InChIKeyLTXZRFTUFPAXKJ-LNQIMLRFSA-N
MW787.63 g/mol
LogP5.13
Rot. Bonds6

About (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)

(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) (PubChem CID 155860505) has the molecular formula C32H34F9N5O8 and a molecular weight of 787.63 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID155860505
Molecular FormulaC32H34F9N5O8
Molecular Weight787.63 g/mol
Exact Mass787.23
IUPAC Name(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)
SMILESCOc1ccc(CN2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4ccncc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O2.3C2HF3O2/c1-29-24(10-14-28-29)23-18-30(16-20-4-6-22(33-2)7-5-20)19-26(23)11-3-15-31(25(26)32)17-21-8-12-27-13-9-21;3*3-2(4,5)1(6)7/h4-10,12-14,23H,3,11,15-19H2,1-2H3;3*(H,6,7)/t23-,26+;;;/m0.../s1
InChIKeyLTXZRFTUFPAXKJ-LNQIMLRFSA-N
XLogP5.13
TPSA175.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.63
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866731
(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-(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)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 171694736
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854173
(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
(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)-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
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841039
(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
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is COc1ccc(CN2C[C@@H](c3ccnn3C)[C@@]3(CCCN(Cc4ccncc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is LTXZRFTUFPAXKJ-LNQIMLRFSA-N. The full InChI is InChI=1S/C26H31N5O2.3C2HF3O2/c1-29-24(10-14-28-29)23-18-30(16-20-4-6-22(33-2)7-5-20)19-26(23)11-3-15-31(25(26)32)17-21-8-12-27-13-9-21;3*3-2(4,5)1(6)7/h4-10,12-14,23H,3,11,15-19H2,1-2H3;3*(H,6,7)/t23-,26+;;;/m0.../s1.
What are the key properties of (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)?
(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) has a molecular weight of 787.63 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 155860505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).