N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C72H60F12N12O9S3 — CID 58097424

IUPACN-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(F)cc2)cc(C(=O)NCCCNc2nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)n2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C72H60F12N12O9S3/c1-40-58(106(103)52-22-16-46(73)17-23-52)37-55(64(100)94(40)49-13-4-10-43(34-49)70(76,77)78)61(97)85-28-7-31-88-67-91-68(89-32-8-29-86-62(98)56-38-59(107(104)53-24-18-47(74)19-25-53)41(2)95(65(56)101)50-14-5-11-44(35-50)71(79,80)81)93-69(92-67)90-33-9-30-87-63(99)57-39-60(108(105)54-26-20-48(75)21-27-54)42(3)96(66(57)102)51-15-6-12-45(36-51)72(82,83)84/h4-6,10-27,34-39H,7-9,28-33H2,1-3H3,(H,85,97)(H,86,98)(H,87,99)(H3,88,89,90,91,92,93)
InChIKeyZZBVPLWZVVWGDA-UHFFFAOYSA-N
MW1561.52 g/mol
LogP11.92
Rot. Bonds27

About N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 58097424) has the molecular formula C72H60F12N12O9S3 and a molecular weight of 1561.52 g/mol. Its IUPAC name is N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID58097424
Molecular FormulaC72H60F12N12O9S3
Molecular Weight1561.52 g/mol
Exact Mass1560.36
IUPAC NameN-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(F)cc2)cc(C(=O)NCCCNc2nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)n2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C72H60F12N12O9S3/c1-40-58(106(103)52-22-16-46(73)17-23-52)37-55(64(100)94(40)49-13-4-10-43(34-49)70(76,77)78)61(97)85-28-7-31-88-67-91-68(89-32-8-29-86-62(98)56-38-59(107(104)53-24-18-47(74)19-25-53)41(2)95(65(56)101)50-14-5-11-44(35-50)71(79,80)81)93-69(92-67)90-33-9-30-87-63(99)57-39-60(108(105)54-26-20-48(75)21-27-54)42(3)96(66(57)102)51-15-6-12-45(36-51)72(82,83)84/h4-6,10-27,34-39H,7-9,28-33H2,1-3H3,(H,85,97)(H,86,98)(H,87,99)(H3,88,89,90,91,92,93)
InChIKeyZZBVPLWZVVWGDA-UHFFFAOYSA-N
XLogP11.92
TPSA279.27 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001561.52
LogP ≤ 511.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-(4-aminophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70304322
5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 129152554
5-(4-cyanophenyl)sulfinyl-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11847742
5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158752555
5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11848090
5,6-dimethyl-N-[2-[methyl-[2-[[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]amino]ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;ethane
CID 143779395
3-N,3-N,2-trimethyl-5-N-(3-morpholin-4-ylpropyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68881140
5-N-[(2-chloro-4-fluorophenyl)methyl]-3-N,3-N,2-trimethyl-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68881463
N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide
CID 143542743
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
5-[2-(4-aminophenyl)pyrazol-3-yl]-N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 147946887
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 58097424) is N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(=O)c2ccc(F)cc2)cc(C(=O)NCCCNc2nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)nc(NCCCNC(=O)c3cc(S(=O)c4ccc(F)cc4)c(C)n(-c4cccc(C(F)(F)F)c4)c3=O)n2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZZBVPLWZVVWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60F12N12O9S3/c1-40-58(106(103)52-22-16-46(73)17-23-52)37-55(64(100)94(40)49-13-4-10-43(34-49)70(76,77)78)61(97)85-28-7-31-88-67-91-68(89-32-8-29-86-62(98)56-38-59(107(104)53-24-18-47(74)19-25-53)41(2)95(65(56)101)50-14-5-11-44(35-50)71(79,80)81)93-69(92-67)90-33-9-30-87-63(99)57-39-60(108(105)54-26-20-48(75)21-27-54)42(3)96(66(57)102)51-15-6-12-45(36-51)72(82,83)84/h4-6,10-27,34-39H,7-9,28-33H2,1-3H3,(H,85,97)(H,86,98)(H,87,99)(H3,88,89,90,91,92,93).
What are the key properties of N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1561.52 g/mol, XLogP of 11.92, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4,6-bis[3-[[5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propylamino]-1,3,5-triazin-2-yl]amino]propyl]-5-(4-fluorophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 58097424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).