1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C28H33F3N6O3 — CID 155849680

IUPAC1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O.C2HF3O2/c1-21-7-6-10-23(28-21)19-30-13-11-26(12-14-30)25(33)32(24-17-27-29(2)20-24)16-15-31(26)18-22-8-4-3-5-9-22;3-2(4,5)1(6)7/h3-10,17,20H,11-16,18-19H2,1-2H3;(H,6,7)
InChIKeyCHHSXMDZSZEDKB-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.64
Rot. Bonds5

About 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155849680) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155849680
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3Cc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O.C2HF3O2/c1-21-7-6-10-23(28-21)19-30-13-11-26(12-14-30)25(33)32(24-17-27-29(2)20-24)16-15-31(26)18-22-8-4-3-5-9-22;3-2(4,5)1(6)7/h3-10,17,20H,11-16,18-19H2,1-2H3;(H,6,7)
InChIKeyCHHSXMDZSZEDKB-UHFFFAOYSA-N
XLogP3.64
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495976
4-ethyl-1-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398686
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746303
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845885
6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155841748
1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398764
9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826477
[1-[(6-methyl-2-pyridinyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 42095166

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155849680) is 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3Cc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is CHHSXMDZSZEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.C2HF3O2/c1-21-7-6-10-23(28-21)19-30-13-11-26(12-14-30)25(33)32(24-17-27-29(2)20-24)16-15-31(26)18-22-8-4-3-5-9-22;3-2(4,5)1(6)7/h3-10,17,20H,11-16,18-19H2,1-2H3;(H,6,7).
What are the key properties of 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 558.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).