2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone

C28H33F4N5O2S — CID 157081486

IUPAC2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone
SMILESCC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=NC#N.CCc1ccc(C(C)=O)nc1.Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C11H13F2N3OS.C9H11NO.C8H9F2N/c1-8(18(3,17)16-7-14)9-4-5-10(15-6-9)11(2,12)13;1-3-8-4-5-9(7(2)11)10-6-8;1-6-3-4-7(11-5-6)8(2,9)10/h4-6,8H,1-3H3;4-6H,3H2,1-2H3;3-5H,1-2H3
InChIKeyADPFDXWCPYLOIG-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.18
Rot. Bonds6

About 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone

2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone (PubChem CID 157081486) has the molecular formula C28H33F4N5O2S and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone
PubChem CID157081486
Molecular FormulaC28H33F4N5O2S
Molecular Weight579.66 g/mol
Exact Mass579.23
IUPAC Name2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone
SMILESCC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=NC#N.CCc1ccc(C(C)=O)nc1.Cc1ccc(C(C)(F)F)nc1
InChIInChI=1S/C11H13F2N3OS.C9H11NO.C8H9F2N/c1-8(18(3,17)16-7-14)9-4-5-10(15-6-9)11(2,12)13;1-3-8-4-5-9(7(2)11)10-6-8;1-6-3-4-7(11-5-6)8(2,9)10/h4-6,8H,1-3H3;4-6H,3H2,1-2H3;3-5H,1-2H3
InChIKeyADPFDXWCPYLOIG-UHFFFAOYSA-N
XLogP7.18
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Disilver;bis(pyridin-2-yl(pyridin-4-yl)methanone);bis(trifluoromethanesulfonate)
CID 139179369
5-[(2,5-difluorophenyl)-[6-(trifluoromethyl)pyridin-3-yl]sulfinylmethyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736458
5-[(2,5-difluorophenyl)-[6-(trifluoromethyl)pyridin-3-yl]sulfonylmethyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736548
2-[3-(2-Amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(trifluoromethyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58057463
1-[4-(Propan-2-ylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58143970
1-[4-(Tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144092
2-[5-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58376892
6-[2-[5-(2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl)-6-(trifluoromethyl)-3-pyridinyl]acetyl]pyridine-3-carbonitrile
CID 58377030
(E)-1-[5-[(4-fluorophenyl)sulfonyl-(2,3,6-trifluorophenyl)methyl]-4-methyl-2-pyridinyl]-3-methylpent-2-en-1-one
CID 71146161
N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
CID 89045508
1-[3-Ethylsulfonyl-5-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]ethanone
CID 121320675
1-[3-Ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
CID 134560718

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone?
The IUPAC name of 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone (CID 157081486) is 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone is CC(c1ccc(C(C)(F)F)nc1)S(C)(=O)=NC#N.CCc1ccc(C(C)=O)nc1.Cc1ccc(C(C)(F)F)nc1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone?
The InChIKey is ADPFDXWCPYLOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3OS.C9H11NO.C8H9F2N/c1-8(18(3,17)16-7-14)9-4-5-10(15-6-9)11(2,12)13;1-3-8-4-5-9(7(2)11)10-6-8;1-6-3-4-7(11-5-6)8(2,9)10/h4-6,8H,1-3H3;4-6H,3H2,1-2H3;3-5H,1-2H3.
What are the key properties of 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone?
2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone has a molecular weight of 579.66 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-methylpyridine;[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;1-(5-ethyl-2-pyridinyl)ethanone is sourced from PubChem (CID 157081486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).