N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide

C53H44F6N10O2S2 — CID 176514722

IUPACN-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCCNc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1C1=C(c2cc(C(=O)NCCCNc3cc(-c4ccccn4)nc(-c4ccccn4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H44F6N10O2S2/c1-31-35(29-45(72-31)49(70)66-23-11-21-60-33-25-41(37-13-3-7-17-62-37)68-42(26-33)38-14-4-8-18-63-38)47-48(52(56,57)53(58,59)51(47,54)55)36-30-46(73-32(36)2)50(71)67-24-12-22-61-34-27-43(39-15-5-9-19-64-39)69-44(28-34)40-16-6-10-20-65-40/h3-10,13-20,25-30H,11-12,21-24H2,1-2H3,(H,60,68)(H,61,69)(H,66,70)(H,67,71)
InChIKeyXCGSYMPHKPADRK-UHFFFAOYSA-N
MW1031.12 g/mol
LogP11.76
Rot. Bonds18

About N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide

N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide (PubChem CID 176514722) has the molecular formula C53H44F6N10O2S2 and a molecular weight of 1031.12 g/mol. Its IUPAC name is N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide
PubChem CID176514722
Molecular FormulaC53H44F6N10O2S2
Molecular Weight1031.12 g/mol
Exact Mass1030.30
IUPAC NameN-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCCNc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1C1=C(c2cc(C(=O)NCCCNc3cc(-c4ccccn4)nc(-c4ccccn4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H44F6N10O2S2/c1-31-35(29-45(72-31)49(70)66-23-11-21-60-33-25-41(37-13-3-7-17-62-37)68-42(26-33)38-14-4-8-18-63-38)47-48(52(56,57)53(58,59)51(47,54)55)36-30-46(73-32(36)2)50(71)67-24-12-22-61-34-27-43(39-15-5-9-19-64-39)69-44(28-34)40-16-6-10-20-65-40/h3-10,13-20,25-30H,11-12,21-24H2,1-2H3,(H,60,68)(H,61,69)(H,66,70)(H,67,71)
InChIKeyXCGSYMPHKPADRK-UHFFFAOYSA-N
XLogP11.76
TPSA159.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.12
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide with MolForge

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Related Compounds

5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-5-thiophen-2-ylthiophene-2-carboxamide
CID 71462683
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 42606218
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone
CID 42606219
8-thiophen-3-yl-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,6-naphthyridine-2-carboxamide
CID 4163892
4,6-dimethyl-N-[1-[6-[[4-methyl-2-[[1-[6-(trifluoromethyl)pyridin-3-yl]azetidin-3-yl]carbamoyl]thieno[2,3-b]pyridin-6-yl]methyl]pyridin-3-yl]azetidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 123229701
N-[6-(5-fluoropyridin-3-yl)-2-(trifluoromethyl)pyridin-3-yl]-5-methylthiophene-2-carboxamide
CID 130472976
5-methyl-N-[6-(5-methylpyridin-3-yl)-2-(trifluoromethyl)pyridin-3-yl]thiophene-2-carboxamide
CID 130472984
N-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;N-[(5-fluoro-2-methylphenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;N-methyl-N-(2-methylpropyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide;1-[4-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperazin-1-yl]ethanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 157148389
N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide;4-N-[1-[3-ethylsulfonyl-5-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 157411527
5-(4-cyanophenyl)-N-pyridin-4-ylthiophene-2-carboxamide;5-(3,4-dimethylphenyl)-N-pyridin-3-ylthiophene-2-carboxamide;5-(3-fluorophenyl)-N-pyridin-3-ylthiophene-2-carboxamide;5-(3-propan-2-ylphenyl)-N-pyridin-4-ylthiophene-2-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 159663778

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide (CID 176514722) is N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide is Cc1sc(C(=O)NCCCNc2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1C1=C(c2cc(C(=O)NCCCNc3cc(-c4ccccn4)nc(-c4ccccn4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is XCGSYMPHKPADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44F6N10O2S2/c1-31-35(29-45(72-31)49(70)66-23-11-21-60-33-25-41(37-13-3-7-17-62-37)68-42(26-33)38-14-4-8-18-63-38)47-48(52(56,57)53(58,59)51(47,54)55)36-30-46(73-32(36)2)50(71)67-24-12-22-61-34-27-43(39-15-5-9-19-64-39)69-44(28-34)40-16-6-10-20-65-40/h3-10,13-20,25-30H,11-12,21-24H2,1-2H3,(H,60,68)(H,61,69)(H,66,70)(H,67,71).
What are the key properties of N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide?
N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 1031.12 g/mol, XLogP of 11.76, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propyl]-4-[2-[5-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)amino]propylcarbamoyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 176514722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).