2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C26H30F3N5O3 — CID 161363503

IUPAC2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCOc1cc2nn(CC(=O)N3CCC(N(C)C)CC3)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H30F3N5O3/c1-4-37-23-14-21-18(12-17(23)13-22(35)20-6-5-7-24(30-20)26(27,28)29)15-34(31-21)16-25(36)33-10-8-19(9-11-33)32(2)3/h5-7,12,14-15,19H,4,8-11,13,16H2,1-3H3
InChIKeyVPMSIOALIZYJGU-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.83
Rot. Bonds8

About 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161363503) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID161363503
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCOc1cc2nn(CC(=O)N3CCC(N(C)C)CC3)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H30F3N5O3/c1-4-37-23-14-21-18(12-17(23)13-22(35)20-6-5-7-24(30-20)26(27,28)29)15-34(31-21)16-25(36)33-10-8-19(9-11-33)32(2)3/h5-7,12,14-15,19H,4,8-11,13,16H2,1-3H3
InChIKeyVPMSIOALIZYJGU-UHFFFAOYSA-N
XLogP3.83
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118182517
2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158362016
2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147912054
2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-(2-pyrrolidin-1-ylethoxy)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157346296
2-[2-[2-oxo-2-(4-pyrrol-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 148748797
3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid
CID 147566197
2-[6-fluoro-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]acetic acid
CID 159504177
N-[6-(cyclopropylmethoxy)-2-[2-[4-(2-hydroxypentan-2-yl)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 134422930
N-[6-ethoxy-2-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 144865171
2-[6-methoxy-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]ethanone
CID 147437195
ethyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-6-yl]oxyacetate
CID 122650745
N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 122637050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 161363503) is 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is CCOc1cc2nn(CC(=O)N3CCC(N(C)C)CC3)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is VPMSIOALIZYJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-4-37-23-14-21-18(12-17(23)13-22(35)20-6-5-7-24(30-20)26(27,28)29)15-34(31-21)16-25(36)33-10-8-19(9-11-33)32(2)3/h5-7,12,14-15,19H,4,8-11,13,16H2,1-3H3.
What are the key properties of 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 517.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161363503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).