1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane

C26H34FN5O3 — CID 145081531

IUPAC1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane
SMILESC=CCN(C=O)/C=C(/C(=O)N1CCN(c2ccc(F)cc2)CC1C(N)=O)c1cc(C)[nH]c1C.CC
InChIInChI=1S/C24H28FN5O3.C2H6/c1-4-9-28(15-31)13-21(20-12-16(2)27-17(20)3)24(33)30-11-10-29(14-22(30)23(26)32)19-7-5-18(25)6-8-19;1-2/h4-8,12-13,15,22,27H,1,9-11,14H2,2-3H3,(H2,26,32);1-2H3/b21-13+;
InChIKeyIIFCGKNQJWKCRD-PGCULMPHSA-N
MW483.59 g/mol
LogP2.98
Rot. Bonds8

About 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane

1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane (PubChem CID 145081531) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane.

Molecular Properties

Compound Name1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane
PubChem CID145081531
Molecular FormulaC26H34FN5O3
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane
SMILESC=CCN(C=O)/C=C(/C(=O)N1CCN(c2ccc(F)cc2)CC1C(N)=O)c1cc(C)[nH]c1C.CC
InChIInChI=1S/C24H28FN5O3.C2H6/c1-4-9-28(15-31)13-21(20-12-16(2)27-17(20)3)24(33)30-11-10-29(14-22(30)23(26)32)19-7-5-18(25)6-8-19;1-2/h4-8,12-13,15,22,27H,1,9-11,14H2,2-3H3,(H2,26,32);1-2H3/b21-13+;
InChIKeyIIFCGKNQJWKCRD-PGCULMPHSA-N
XLogP2.98
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)piperazine-2-carboxamide
CID 175661563
(2R)-4-(4-fluorophenyl)-1-(6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-4-carbonyl)piperazine-2-carboxamide
CID 158332448
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110766155
2-[(2R)-4-(4-fluorophenyl)-1-(2-methylpropanoyl)piperazin-2-yl]acetamide
CID 163845159
4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid
CID 66509723
4-(4-fluorophenyl)-1-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-2-carboxamide
CID 175661343
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60712935
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
CID 177332519

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane?
The IUPAC name of 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane (CID 145081531) is 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane.
What is the SMILES notation for 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane?
The canonical SMILES for 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane is C=CCN(C=O)/C=C(/C(=O)N1CCN(c2ccc(F)cc2)CC1C(N)=O)c1cc(C)[nH]c1C.CC.
What is the InChIKey of 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane?
The InChIKey is IIFCGKNQJWKCRD-PGCULMPHSA-N. The full InChI is InChI=1S/C24H28FN5O3.C2H6/c1-4-9-28(15-31)13-21(20-12-16(2)27-17(20)3)24(33)30-11-10-29(14-22(30)23(26)32)19-7-5-18(25)6-8-19;1-2/h4-8,12-13,15,22,27H,1,9-11,14H2,2-3H3,(H2,26,32);1-2H3/b21-13+;.
What are the key properties of 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane?
1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane has a molecular weight of 483.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,5-dimethyl-1H-pyrrol-3-yl)-3-[formyl(prop-2-enyl)amino]prop-2-enoyl]-4-(4-fluorophenyl)piperazine-2-carboxamide;ethane is sourced from PubChem (CID 145081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).