1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea

C27H29F4N5O3S — CID 135293080

IUPAC1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(F)c(OCCCN2CCOCC2)c1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H29F4N5O3S/c1-34(20-14-21(27(29,30)31)23(16-32)33-17-20)25(40)36(26(18-37)6-2-7-26)19-4-5-22(28)24(15-19)39-11-3-8-35-9-12-38-13-10-35/h4-5,14-15,17-18H,2-3,6-13H2,1H3
InChIKeyJLYNFVWRCYRUQT-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.56
Rot. Bonds9

About 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea (PubChem CID 135293080) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
PubChem CID135293080
Molecular FormulaC27H29F4N5O3S
Molecular Weight579.62 g/mol
Exact Mass579.19
IUPAC Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(F)c(OCCCN2CCOCC2)c1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C27H29F4N5O3S/c1-34(20-14-21(27(29,30)31)23(16-32)33-17-20)25(40)36(26(18-37)6-2-7-26)19-4-5-22(28)24(15-19)39-11-3-8-35-9-12-38-13-10-35/h4-5,14-15,17-18H,2-3,6-13H2,1H3
InChIKeyJLYNFVWRCYRUQT-UHFFFAOYSA-N
XLogP4.56
TPSA81.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea
CID 130246455
1-(6-cyano-5-methyl-3-pyridinyl)-3-(1-formylcyclobutyl)-1-methyl-3-[4-(oxan-4-yl)phenyl]thiourea
CID 126527109
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
4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide
CID 135293065
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154162679
4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154198843
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
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
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154002555
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea (CID 135293080) is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea.
What is the SMILES notation for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The canonical SMILES for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea is CN(C(=S)N(c1ccc(F)c(OCCCN2CCOCC2)c1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The InChIKey is JLYNFVWRCYRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-34(20-14-21(27(29,30)31)23(16-32)33-17-20)25(40)36(26(18-37)6-2-7-26)19-4-5-22(28)24(15-19)39-11-3-8-35-9-12-38-13-10-35/h4-5,14-15,17-18H,2-3,6-13H2,1H3.
What are the key properties of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea has a molecular weight of 579.62 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea is sourced from PubChem (CID 135293080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).