sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione

C30H27F9N5NaO6 — CID 161444089

IUPACsodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
SMILESCC(=O)c1ccccn1.CCOC(=O)C(F)(F)F.C[O-].FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1.[Na+]
InChIInChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO.C4H5F3O2.CH3O.Na/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-6(9)7-4-2-3-5-8-7;1-2-9-3(8)4(5,6)7;1-2;/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3;2H2,1H3;1H3;/q;;;;-1;+1
InChIKeyVZQWZCMAFOCYOO-UHFFFAOYSA-N
MW747.55 g/mol
LogP2.65
Rot. Bonds6

About sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione

sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione (PubChem CID 161444089) has the molecular formula C30H27F9N5NaO6 and a molecular weight of 747.55 g/mol. Its IUPAC name is sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione.

Molecular Properties

Compound Namesodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
PubChem CID161444089
Molecular FormulaC30H27F9N5NaO6
Molecular Weight747.55 g/mol
Exact Mass747.17
IUPAC Namesodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
SMILESCC(=O)c1ccccn1.CCOC(=O)C(F)(F)F.C[O-].FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1.[Na+]
InChIInChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO.C4H5F3O2.CH3O.Na/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-6(9)7-4-2-3-5-8-7;1-2-9-3(8)4(5,6)7;1-2;/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3;2H2,1H3;1H3;/q;;;;-1;+1
InChIKeyVZQWZCMAFOCYOO-UHFFFAOYSA-N
XLogP2.65
TPSA167.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione 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

methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
CID 157273961
1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 158007639
sodium;azane;ethanolate;ethyl 2,2,2-trifluoroacetate;molecular hydrogen;oxolane;1-pyrazin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazine;hydrate
CID 160341504
(6-pyridin-2-yl-2-pyridinyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 101512363
(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155858006
1-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
CID 157430395
1-[3-(3-fluoro-2-pyridinyl)-1H-pyrazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
CID 157430396
N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 166363539
sodium;ethyl formate;hydride;3-oxo-3-pyridin-2-ylpropanal;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
CID 158943824
N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 159206678
ethyl acetate;2-(5-methyl-1H-pyrazol-3-yl)pyridine;1-pyridin-2-ylethanone
CID 159485305
1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
CID 159823154

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The IUPAC name of sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione (CID 161444089) is sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione.
What is the SMILES notation for sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The canonical SMILES for sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione is CC(=O)c1ccccn1.CCOC(=O)C(F)(F)F.C[O-].FC(F)(F)c1cc(-c2ccccn2)n[nH]1.O=C(CC(=O)C(F)(F)F)c1ccccn1.[Na+].
What is the InChIKey of sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
The InChIKey is VZQWZCMAFOCYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3.C9H6F3NO2.C7H7NO.C4H5F3O2.CH3O.Na/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;1-6(9)7-4-2-3-5-8-7;1-2-9-3(8)4(5,6)7;1-2;/h1-5H,(H,14,15);1-4H,5H2;2-5H,1H3;2H2,1H3;1H3;/q;;;;-1;+1.
What are the key properties of sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione?
sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione has a molecular weight of 747.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2,2,2-trifluoroacetate;methanolate;1-pyridin-2-ylethanone;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione is sourced from PubChem (CID 161444089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).