6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 118746192

IUPAC6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15;2*3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;2*(H,6,7)
InChIKeyDJLIAZHXHPOOFP-UHFFFAOYSA-N
MW573.52 g/mol
LogP2.67
Rot. Bonds3

About 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746192) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746192
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15;2*3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;2*(H,6,7)
InChIKeyDJLIAZHXHPOOFP-UHFFFAOYSA-N
XLogP2.67
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022510
(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022511
2,2-dimethyl-N-[1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 71991697
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
6-Methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118746193
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118743302
4-(1-Methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744191
2-(1-Methylpyrazol-4-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745133
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745232
6-Methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
6-Methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746194
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746320

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746192) is 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJLIAZHXHPOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-19-11-16(23)22(14-8-18-20(2)9-14)13-17(19)5-6-21(12-17)10-15-4-3-7-24-15;2*3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).