4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide

C27H23F2N5O2S — CID 135293065

IUPAC4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide
SMILESCc1cc(N(C)C(=S)N(c2ccc(C(=O)Nc3ccc(F)cc3)c(F)c2)C2(C=O)CCC2)cnc1C#N
InChIInChI=1S/C27H23F2N5O2S/c1-17-12-21(15-31-24(17)14-30)33(2)26(37)34(27(16-35)10-3-11-27)20-8-9-22(23(29)13-20)25(36)32-19-6-4-18(28)5-7-19/h4-9,12-13,15-16H,3,10-11H2,1-2H3,(H,32,36)
InChIKeyZEXXFHNJHHLXLH-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.14
Rot. Bonds6

About 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide

4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide (PubChem CID 135293065) has the molecular formula C27H23F2N5O2S and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide
PubChem CID135293065
Molecular FormulaC27H23F2N5O2S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide
SMILESCc1cc(N(C)C(=S)N(c2ccc(C(=O)Nc3ccc(F)cc3)c(F)c2)C2(C=O)CCC2)cnc1C#N
InChIInChI=1S/C27H23F2N5O2S/c1-17-12-21(15-31-24(17)14-30)33(2)26(37)34(27(16-35)10-3-11-27)20-8-9-22(23(29)13-20)25(36)32-19-6-4-18(28)5-7-19/h4-9,12-13,15-16H,3,10-11H2,1-2H3,(H,32,36)
InChIKeyZEXXFHNJHHLXLH-UHFFFAOYSA-N
XLogP5.14
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea
CID 126527109
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea
CID 126527169
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
CID 135293080
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 115745574
N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-methylbenzamide
CID 115745290
N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide
CID 87376934
4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide
CID 146770932
4-chloro-2-fluoro-N-(4-fluorophenyl)benzamide
CID 26687726
2-fluoro-N-(4-fluorophenyl)-5-methylbenzamide
CID 62509352
N-[6-(2,4-dimethylanilino)-3-pyridinyl]-2-fluorobenzamide
CID 18419487

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide (CID 135293065) is 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide is Cc1cc(N(C)C(=S)N(c2ccc(C(=O)Nc3ccc(F)cc3)c(F)c2)C2(C=O)CCC2)cnc1C#N.
What is the InChIKey of 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide?
The InChIKey is ZEXXFHNJHHLXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S/c1-17-12-21(15-31-24(17)14-30)33(2)26(37)34(27(16-35)10-3-11-27)20-8-9-22(23(29)13-20)25(36)32-19-6-4-18(28)5-7-19/h4-9,12-13,15-16H,3,10-11H2,1-2H3,(H,32,36).
What are the key properties of 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide?
4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide has a molecular weight of 519.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 135293065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).