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

C20H25F3N4O3S — CID 155837569

IUPAC4-(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)NC(=O)CC3c2cnn(C)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-13-3-4-15(24-13)12-22-7-5-18(6-8-22)16(9-17(23)20-18)14-10-19-21(2)11-14;3-2(4,5)1(6)7/h3-4,10-11,16H,5-9,12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyFSDRXVJOPFPOAN-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.06
Rot. Bonds3

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

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 155837569) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 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 Name4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155837569
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name4-(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)NC(=O)CC3c2cnn(C)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.C2HF3O2/c1-13-3-4-15(24-13)12-22-7-5-18(6-8-22)16(9-17(23)20-18)14-10-19-21(2)11-14;3-2(4,5)1(6)7/h3-4,10-11,16H,5-9,12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyFSDRXVJOPFPOAN-UHFFFAOYSA-N
XLogP3.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 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 155837569) is 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 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 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)NC(=O)CC3c2cnn(C)c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 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 FSDRXVJOPFPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-13-3-4-15(24-13)12-22-7-5-18(6-8-22)16(9-17(23)20-18)14-10-19-21(2)11-14;3-2(4,5)1(6)7/h3-4,10-11,16H,5-9,12H2,1-2H3,(H,20,23);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
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 458.51 g/mol, XLogP of 3.06, 3 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-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).