N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C33H37F3N8O7 — CID 67393890

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N8O5.C2HF3O2/c1-35(2)14-6-13-32-29(40)27-16-23(19-37(27)4)34-31(42)28-17-24(20-38(28)5)33-30(41)26-15-22(18-36(26)3)8-7-21-9-11-25(12-10-21)39(43)44;3-2(4,5)1(6)7/h7-12,15-20H,6,13-14H2,1-5H3,(H,32,40)(H,33,41)(H,34,42);(H,6,7)/b8-7+;
InChIKeyIYNINNNNAQPYGW-USRGLUTNSA-N
MW714.70 g/mol
LogP4.60
Rot. Bonds12

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67393890) has the molecular formula C33H37F3N8O7 and a molecular weight of 714.70 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67393890
Molecular FormulaC33H37F3N8O7
Molecular Weight714.70 g/mol
Exact Mass714.27
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36N8O5.C2HF3O2/c1-35(2)14-6-13-32-29(40)27-16-23(19-37(27)4)34-31(42)28-17-24(20-38(28)5)33-30(41)26-15-22(18-36(26)3)8-7-21-9-11-25(12-10-21)39(43)44;3-2(4,5)1(6)7/h7-12,15-20H,6,13-14H2,1-5H3,(H,32,40)(H,33,41)(H,34,42);(H,6,7)/b8-7+;
InChIKeyIYNINNNNAQPYGW-USRGLUTNSA-N
XLogP4.60
TPSA185.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.70
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155566720
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 68679548
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326162
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 100931012
N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 136861612
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
4-[[4-(aziridine-1-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 88651473
N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-4-formamido-1-methylpyrrole-2-carboxamide
CID 3009889

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67393890) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IYNINNNNAQPYGW-USRGLUTNSA-N. The full InChI is InChI=1S/C31H36N8O5.C2HF3O2/c1-35(2)14-6-13-32-29(40)27-16-23(19-37(27)4)34-31(42)28-17-24(20-38(28)5)33-30(41)26-15-22(18-36(26)3)8-7-21-9-11-25(12-10-21)39(43)44;3-2(4,5)1(6)7/h7-12,15-20H,6,13-14H2,1-5H3,(H,32,40)(H,33,41)(H,34,42);(H,6,7)/b8-7+;.
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 714.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).