N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C35H39FN6O6 — CID 134559773

IUPACN-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESC/C(=C\c1[nH]c(C)c(C(=O)NCCCCNc2ccc(C)c(C(=O)N(C=O)C3CCC(=O)NC3=O)c2)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C35H39FN6O6/c1-20-7-9-25(17-27(20)35(48)42(19-44)30-11-12-31(45)41-33(30)46)37-13-5-6-14-38-34(47)32-22(3)29(40-23(32)4)15-21(2)26-16-24(36)8-10-28(26)39-18-43/h7-10,15-19,30,37,40H,5-6,11-14H2,1-4H3,(H,38,47)(H,39,43)(H,41,45,46)/b21-15+
InChIKeyGIULLMYVKXPUPK-RCCKNPSSSA-N
MW658.73 g/mol
LogP4.23
Rot. Bonds14

About N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 134559773) has the molecular formula C35H39FN6O6 and a molecular weight of 658.73 g/mol. Its IUPAC name is N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID134559773
Molecular FormulaC35H39FN6O6
Molecular Weight658.73 g/mol
Exact Mass658.29
IUPAC NameN-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESC/C(=C\c1[nH]c(C)c(C(=O)NCCCCNc2ccc(C)c(C(=O)N(C=O)C3CCC(=O)NC3=O)c2)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C35H39FN6O6/c1-20-7-9-25(17-27(20)35(48)42(19-44)30-11-12-31(45)41-33(30)46)37-13-5-6-14-38-34(47)32-22(3)29(40-23(32)4)15-21(2)26-16-24(36)8-10-28(26)39-18-43/h7-10,15-19,30,37,40H,5-6,11-14H2,1-4H3,(H,38,47)(H,39,43)(H,41,45,46)/b21-15+
InChIKeyGIULLMYVKXPUPK-RCCKNPSSSA-N
XLogP4.23
TPSA169.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.73
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 155719114
5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide
CID 143059241
N-(2,6-dioxopiperidin-3-yl)-3-fluoro-N-formyl-2-methylbenzamide
CID 154690274
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,3-dimethylbenzamide;ethane
CID 163374446
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 145229590
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,4-dimethylbenzamide;ethane
CID 170953386
3-[[(2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170384418
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide
CID 146293993
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[2-(oct-7-ynylamino)-2-oxoethoxy]benzamide
CID 168946490
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-(2-oxoethoxy)benzamide
CID 145256134
N-[2-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptylamino]-2-oxoethyl]-ethylamino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155719297
sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
CID 169446654

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 134559773) is N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is C/C(=C\c1[nH]c(C)c(C(=O)NCCCCNc2ccc(C)c(C(=O)N(C=O)C3CCC(=O)NC3=O)c2)c1C)c1cc(F)ccc1NC=O.
What is the InChIKey of N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is GIULLMYVKXPUPK-RCCKNPSSSA-N. The full InChI is InChI=1S/C35H39FN6O6/c1-20-7-9-25(17-27(20)35(48)42(19-44)30-11-12-31(45)41-33(30)46)37-13-5-6-14-38-34(47)32-22(3)29(40-23(32)4)15-21(2)26-16-24(36)8-10-28(26)39-18-43/h7-10,15-19,30,37,40H,5-6,11-14H2,1-4H3,(H,38,47)(H,39,43)(H,41,45,46)/b21-15+.
What are the key properties of N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 658.73 g/mol, XLogP of 4.23, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 134559773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).