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

C21H27F3N4O3S — CID 155829303

IUPAC1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.C2HF3O2/c1-14-4-5-16(25-14)13-23-8-6-19(7-9-23)17(10-18(24)22(19)3)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h4-5,11-12,17H,6-10,13H2,1-3H3;(H,6,7)
InChIKeyQCOLCGUKUXUPES-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.40
Rot. Bonds3

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

1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829303) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829303
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.C2HF3O2/c1-14-4-5-16(25-14)13-23-8-6-19(7-9-23)17(10-18(24)22(19)3)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h4-5,11-12,17H,6-10,13H2,1-3H3;(H,6,7)
InChIKeyQCOLCGUKUXUPES-UHFFFAOYSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155829303) is 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QCOLCGUKUXUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C2HF3O2/c1-14-4-5-16(25-14)13-23-8-6-19(7-9-23)17(10-18(24)22(19)3)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h4-5,11-12,17H,6-10,13H2,1-3H3;(H,6,7).
What are the key properties of 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 472.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).