5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane

C36H41F3N4O2S — CID 176673211

IUPAC5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane
SMILESCC.CC(C)Cc1nc(CCc2ccc(F)cc2)c(C#N)c(-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)c1C(N)=O.CCC
InChIInChI=1S/C31H27F3N4O2S.C3H8.C2H6/c1-17(2)13-25-29(30(36)39)28(21(15-35)24(38-25)10-6-18-3-7-20(32)8-4-18)26-11-12-27(41-26)31(40)37-16-19-5-9-22(33)23(34)14-19;1-3-2;1-2/h3-5,7-9,11-12,14,17H,6,10,13,16H2,1-2H3,(H2,36,39)(H,37,40);3H2,1-2H3;1-2H3
InChIKeyDPESKADBGZCBPG-UHFFFAOYSA-N
MW650.81 g/mol
LogP8.55
Rot. Bonds10

About 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane

5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane (PubChem CID 176673211) has the molecular formula C36H41F3N4O2S and a molecular weight of 650.81 g/mol. Its IUPAC name is 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane.

Molecular Properties

Compound Name5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane
PubChem CID176673211
Molecular FormulaC36H41F3N4O2S
Molecular Weight650.81 g/mol
Exact Mass650.29
IUPAC Name5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane
SMILESCC.CC(C)Cc1nc(CCc2ccc(F)cc2)c(C#N)c(-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)c1C(N)=O.CCC
InChIInChI=1S/C31H27F3N4O2S.C3H8.C2H6/c1-17(2)13-25-29(30(36)39)28(21(15-35)24(38-25)10-6-18-3-7-20(32)8-4-18)26-11-12-27(41-26)31(40)37-16-19-5-9-22(33)23(34)14-19;1-3-2;1-2/h3-5,7-9,11-12,14,17H,6,10,13,16H2,1-2H3,(H2,36,39)(H,37,40);3H2,1-2H3;1-2H3
InChIKeyDPESKADBGZCBPG-UHFFFAOYSA-N
XLogP8.55
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-3-ethyl-1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 177220622
2-[4-[3-[[[5-[5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-(2-methylpropyl)-4-pyridinyl]thiophene-2-carbonyl]amino]methyl]phenoxy]-2-methylbutyl]-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-ethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide
CID 176673187
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine
CID 176673154
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-5-oxo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636566
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 176673635
N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
CID 176673786
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide
CID 176624153
4-[5-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
CID 176624111
7-[(4-fluorophenyl)methyl]-4-[5-(methylcarbamoyl)thiophen-2-yl]-2-(2-methylpropyl)-5-oxo-7,8-dihydro-6H-1,6-naphthyridine-3-carboxamide;propane
CID 177221145
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 176673526
8-[(4-fluorophenyl)methyl]-4-[5-(methylcarbamoyl)thiophen-2-yl]-2-(2-methylpropyl)-5-oxo-7,8-dihydro-6H-1,6-naphthyridine-3-carboxamide
CID 177220564
6-[2-(4-fluorophenyl)ethyl]-4-[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]thiophen-2-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide
CID 176624243

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane?
The IUPAC name of 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane (CID 176673211) is 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane.
What is the SMILES notation for 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane?
The canonical SMILES for 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane is CC.CC(C)Cc1nc(CCc2ccc(F)cc2)c(C#N)c(-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)c1C(N)=O.CCC.
What is the InChIKey of 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane?
The InChIKey is DPESKADBGZCBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O2S.C3H8.C2H6/c1-17(2)13-25-29(30(36)39)28(21(15-35)24(38-25)10-6-18-3-7-20(32)8-4-18)26-11-12-27(41-26)31(40)37-16-19-5-9-22(33)23(34)14-19;1-3-2;1-2/h3-5,7-9,11-12,14,17H,6,10,13,16H2,1-2H3,(H2,36,39)(H,37,40);3H2,1-2H3;1-2H3.
What are the key properties of 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane?
5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane has a molecular weight of 650.81 g/mol, XLogP of 8.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)pyridine-3-carboxamide;ethane;propane is sourced from PubChem (CID 176673211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).