1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C48H47F6N7O8 — CID 155541580

IUPAC1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C44H45N7O4.2C2HF3O2/c1-49-30-37(47-42(52)35-17-15-33(16-18-35)13-14-34-26-36-11-5-6-12-39(36)46-29-34)27-40(49)44(54)48-38-28-41(43(53)45-19-21-50-22-24-55-25-23-50)51(31-38)20-7-10-32-8-3-2-4-9-32;2*3-2(4,5)1(6)7/h2-6,8-9,11-18,26-31H,7,10,19-25H2,1H3,(H,45,53)(H,47,52)(H,48,54);2*(H,6,7)/b14-13+;;
InChIKeyCROYDXLGDBQTNP-QDBORUFSSA-N
MW963.93 g/mol
LogP8.01
Rot. Bonds14

About 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155541580) has the molecular formula C48H47F6N7O8 and a molecular weight of 963.93 g/mol. Its IUPAC name is 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155541580
Molecular FormulaC48H47F6N7O8
Molecular Weight963.93 g/mol
Exact Mass963.34
IUPAC Name1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C44H45N7O4.2C2HF3O2/c1-49-30-37(47-42(52)35-17-15-33(16-18-35)13-14-34-26-36-11-5-6-12-39(36)46-29-34)27-40(49)44(54)48-38-28-41(43(53)45-19-21-50-22-24-55-25-23-50)51(31-38)20-7-10-32-8-3-2-4-9-32;2*3-2(4,5)1(6)7/h2-6,8-9,11-18,26-31H,7,10,19-25H2,1H3,(H,45,53)(H,47,52)(H,48,54);2*(H,6,7)/b14-13+;;
InChIKeyCROYDXLGDBQTNP-QDBORUFSSA-N
XLogP8.01
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.93
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155541580) is 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CROYDXLGDBQTNP-QDBORUFSSA-N. The full InChI is InChI=1S/C44H45N7O4.2C2HF3O2/c1-49-30-37(47-42(52)35-17-15-33(16-18-35)13-14-34-26-36-11-5-6-12-39(36)46-29-34)27-40(49)44(54)48-38-28-41(43(53)45-19-21-50-22-24-55-25-23-50)51(31-38)20-7-10-32-8-3-2-4-9-32;2*3-2(4,5)1(6)7/h2-6,8-9,11-18,26-31H,7,10,19-25H2,1H3,(H,45,53)(H,47,52)(H,48,54);2*(H,6,7)/b14-13+;;.
What are the key properties of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 963.93 g/mol, XLogP of 8.01, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-(3-phenylpropyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).