1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C25H34F3N5O — CID 133073695

IUPAC1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(C)CCN1[C@H]2CCNc3ccccc3CN(C(=O)Cn3ccc(C(F)(F)F)n3)C[C@@H]1CC2
InChIInChI=1S/C25H34F3N5O/c1-18(2)10-14-33-20-7-8-21(33)16-31(15-19-5-3-4-6-22(19)29-12-9-20)24(34)17-32-13-11-23(30-32)25(26,27)28/h3-6,11,13,18,20-21,29H,7-10,12,14-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyHVCXZWLRBDXRRC-RTWAWAEBSA-N
MW477.58 g/mol
LogP4.63
Rot. Bonds5

About 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 133073695) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID133073695
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC Name1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(C)CCN1[C@H]2CCNc3ccccc3CN(C(=O)Cn3ccc(C(F)(F)F)n3)C[C@@H]1CC2
InChIInChI=1S/C25H34F3N5O/c1-18(2)10-14-33-20-7-8-21(33)16-31(15-19-5-3-4-6-22(19)29-12-9-20)24(34)17-32-13-11-23(30-32)25(26,27)28/h3-6,11,13,18,20-21,29H,7-10,12,14-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyHVCXZWLRBDXRRC-RTWAWAEBSA-N
XLogP4.63
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110065716
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133072919
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073435
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 133073395
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
CID 110066122
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 95313726
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 133073695) is 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(C)CCN1[C@H]2CCNc3ccccc3CN(C(=O)Cn3ccc(C(F)(F)F)n3)C[C@@H]1CC2.
What is the InChIKey of 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is HVCXZWLRBDXRRC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-18(2)10-14-33-20-7-8-21(33)16-31(15-19-5-3-4-6-22(19)29-12-9-20)24(34)17-32-13-11-23(30-32)25(26,27)28/h3-6,11,13,18,20-21,29H,7-10,12,14-17H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 477.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 133073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).