N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide

C27H28F4N6O3S — CID 126514291

IUPACN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3
InChIKeyQOHZBANFSFVMBW-UHFFFAOYSA-N
MW592.62 g/mol
LogP3.61
Rot. Bonds8

About N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide (PubChem CID 126514291) has the molecular formula C27H28F4N6O3S and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
PubChem CID126514291
Molecular FormulaC27H28F4N6O3S
Molecular Weight592.62 g/mol
Exact Mass592.19
IUPAC NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3
InChIKeyQOHZBANFSFVMBW-UHFFFAOYSA-N
XLogP3.61
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide with MolForge

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Related Compounds

1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide
CID 134373102
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
CID 138614463
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
CID 135293080
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650
5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 87377967
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
5-[3-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-fluorophenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123323872
3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-N,N-dimethylbutanamide
CID 66547689
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 50791243
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide (CID 126514291) is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide is CN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1.
What is the InChIKey of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The InChIKey is QOHZBANFSFVMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3.
What are the key properties of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 126514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).