6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C40H46F6N8O8 — CID 155548169

IUPAC6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(N(C)C)cc5)nc4)cn3C)cn2C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N8O4.2C2HF3O2/c1-41(2)30-12-7-25(8-13-30)6-10-27-11-9-26(22-38-27)34(45)39-28-21-33(43(4)23-28)36(47)40-29-20-32(42(3)24-29)35(46)37-16-19-44-17-14-31(48-5)15-18-44;2*3-2(4,5)1(6)7/h6-13,20-24,31H,14-19H2,1-5H3,(H,37,46)(H,39,45)(H,40,47);2*(H,6,7)/b10-6+;;
InChIKeyJPBIEQXUHFJHRM-DOLBFOAYSA-N
MW880.84 g/mol
LogP5.61
Rot. Bonds12

About 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155548169) has the molecular formula C40H46F6N8O8 and a molecular weight of 880.84 g/mol. Its IUPAC name is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155548169
Molecular FormulaC40H46F6N8O8
Molecular Weight880.84 g/mol
Exact Mass880.33
IUPAC Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(N(C)C)cc5)nc4)cn3C)cn2C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N8O4.2C2HF3O2/c1-41(2)30-12-7-25(8-13-30)6-10-27-11-9-26(22-38-27)34(45)39-28-21-33(43(4)23-28)36(47)40-29-20-32(42(3)24-29)35(46)37-16-19-44-17-14-31(48-5)15-18-44;2*3-2(4,5)1(6)7/h6-13,20-24,31H,14-19H2,1-5H3,(H,37,46)(H,39,45)(H,40,47);2*(H,6,7)/b10-6+;;
InChIKeyJPBIEQXUHFJHRM-DOLBFOAYSA-N
XLogP5.61
TPSA200.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.84
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155548169) is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(N(C)C)cc5)nc4)cn3C)cn2C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JPBIEQXUHFJHRM-DOLBFOAYSA-N. The full InChI is InChI=1S/C36H44N8O4.2C2HF3O2/c1-41(2)30-12-7-25(8-13-30)6-10-27-11-9-26(22-38-27)34(45)39-28-21-33(43(4)23-28)36(47)40-29-20-32(42(3)24-29)35(46)37-16-19-44-17-14-31(48-5)15-18-44;2*3-2(4,5)1(6)7/h6-13,20-24,31H,14-19H2,1-5H3,(H,37,46)(H,39,45)(H,40,47);2*(H,6,7)/b10-6+;;.
What are the key properties of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 880.84 g/mol, XLogP of 5.61, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155548169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).