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

C29H33F3N6O2 — CID 133073395

IUPAC1-[(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccc(C(F)(F)F)n3)Cc3ccccc31)N2Cc1ccncc1
InChIInChI=1S/C29H33F3N6O2/c1-21(39)37-17-10-24-6-7-25(38(24)18-22-8-13-33-14-9-22)20-35(19-23-4-2-3-5-26(23)37)28(40)12-16-36-15-11-27(34-36)29(30,31)32/h2-5,8-9,11,13-15,24-25H,6-7,10,12,16-20H2,1H3/t24-,25+/m1/s1
InChIKeyLDCFOLPFDTUIDC-RPBOFIJWSA-N
MW554.62 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 133073395) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID133073395
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccc(C(F)(F)F)n3)Cc3ccccc31)N2Cc1ccncc1
InChIInChI=1S/C29H33F3N6O2/c1-21(39)37-17-10-24-6-7-25(38(24)18-22-8-13-33-14-9-22)20-35(19-23-4-2-3-5-26(23)37)28(40)12-16-36-15-11-27(34-36)29(30,31)32/h2-5,8-9,11,13-15,24-25H,6-7,10,12,16-20H2,1H3/t24-,25+/m1/s1
InChIKeyLDCFOLPFDTUIDC-RPBOFIJWSA-N
XLogP4.51
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110071606
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-fluorophenoxy)propan-1-one
CID 110075249
1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110071390
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065953
1-[(1S,14R)-3-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 133072861
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959
1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110066333
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-[(1S,14R)-3-[4-methoxy-3-(piperidin-1-ylmethyl)benzoyl]-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 133073590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccc(C(F)(F)F)n3)Cc3ccccc31)N2Cc1ccncc1.
What is the InChIKey of 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?
The InChIKey is LDCFOLPFDTUIDC-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-21(39)37-17-10-24-6-7-25(38(24)18-22-8-13-33-14-9-22)20-35(19-23-4-2-3-5-26(23)37)28(40)12-16-36-15-11-27(34-36)29(30,31)32/h2-5,8-9,11,13-15,24-25H,6-7,10,12,16-20H2,1H3/t24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133073395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).