[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H28F3N5O3 — CID 118745499

IUPAC[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(C(=O)c2cccn2C)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.C2HF3O2/c1-21-9-3-5-17(21)18(25)23-11-7-19(8-12-23)6-4-10-24(19)15-16-13-20-22(2)14-16;3-2(4,5)1(6)7/h3,5,9,13-14H,4,6-8,10-12,15H2,1-2H3;(H,6,7)
InChIKeyAOOPGHQWBPHPEO-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.66
Rot. Bonds3

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

[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745499) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118745499
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Name[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCCC23CCN(C(=O)c2cccn2C)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.C2HF3O2/c1-21-9-3-5-17(21)18(25)23-11-7-19(8-12-23)6-4-10-24(19)15-16-13-20-22(2)14-16;3-2(4,5)1(6)7/h3,5,9,13-14H,4,6-8,10-12,15H2,1-2H3;(H,6,7)
InChIKeyAOOPGHQWBPHPEO-UHFFFAOYSA-N
XLogP2.66
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118745499) is [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC23CCN(C(=O)c2cccn2C)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AOOPGHQWBPHPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.C2HF3O2/c1-21-9-3-5-17(21)18(25)23-11-7-19(8-12-23)6-4-10-24(19)15-16-13-20-22(2)14-16;3-2(4,5)1(6)7/h3,5,9,13-14H,4,6-8,10-12,15H2,1-2H3;(H,6,7).
What are the key properties of [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).