4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide

C33H35FN6O4 — CID 127047022

IUPAC4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H35FN6O4/c1-38-22-28(19-29(38)32(42)35-12-13-40-14-16-44-17-15-40)37-33(43)30-20-27(21-39(30)2)36-31(41)25-10-8-23(9-11-25)6-7-24-4-3-5-26(34)18-24/h3-11,18-22H,12-17H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)/b7-6+
InChIKeyZMXYGBOITOLAOP-VOTSOKGWSA-N
MW598.68 g/mol
LogP4.24
Rot. Bonds10

About 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide

4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 127047022) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID127047022
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Name4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H35FN6O4/c1-38-22-28(19-29(38)32(42)35-12-13-40-14-16-44-17-15-40)37-33(43)30-20-27(21-39(30)2)36-31(41)25-10-8-23(9-11-25)6-7-24-4-3-5-26(34)18-24/h3-11,18-22H,12-17H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)/b7-6+
InChIKeyZMXYGBOITOLAOP-VOTSOKGWSA-N
XLogP4.24
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 127047022) is 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is ZMXYGBOITOLAOP-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-38-22-28(19-29(38)32(42)35-12-13-40-14-16-44-17-15-40)37-33(43)30-20-27(21-39(30)2)36-31(41)25-10-8-23(9-11-25)6-7-24-4-3-5-26(34)18-24/h3-11,18-22H,12-17H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)/b7-6+.
What are the key properties of 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 127047022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).