1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione

C105H103F5N10O12 — CID 159661193

IUPAC1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione
SMILESCC(=O)C(=O)CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)C(C)=O.CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)c1cc(N)cn1Cc1ccc(F)cc1.CC(=O)c1cc(NCc2ccccc2)cn1Cc1ccc(F)cc1.CN(Cc1ccccc1)c1cc(C(=O)CC(=O)C(=O)O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN2O3.C23H21FN2O4.C21H21FN2O.C20H19FN2O.C13H13FN2O.C4H6O2/c1-17(28)23(29)13-24(30)22-12-21(26(2)14-18-6-4-3-5-7-18)16-27(22)15-19-8-10-20(25)11-9-19;1-25(13-16-5-3-2-4-6-16)19-11-20(21(27)12-22(28)23(29)30)26(15-19)14-17-7-9-18(24)10-8-17;1-16(25)21-12-20(23(2)13-17-6-4-3-5-7-17)15-24(21)14-18-8-10-19(22)11-9-18;1-15(24)20-11-19(22-12-16-5-3-2-4-6-16)14-23(20)13-17-7-9-18(21)10-8-17;1-9(17)13-6-12(15)8-16(13)7-10-2-4-11(14)5-3-10;1-3(5)4(2)6/h3-12,16H,13-15H2,1-2H3;2-11,15H,12-14H2,1H3,(H,29,30);3-12,15H,13-14H2,1-2H3;2-11,14,22H,12-13H2,1H3;2-6,8H,7,15H2,1H3;1-2H3
InChIKeyMSVCLWDEDGIVFZ-UHFFFAOYSA-N
MW1792.03 g/mol
LogP19.21
Rot. Bonds34

About 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione

1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione (PubChem CID 159661193) has the molecular formula C105H103F5N10O12 and a molecular weight of 1792.03 g/mol. Its IUPAC name is 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione.

Molecular Properties

Compound Name1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione
PubChem CID159661193
Molecular FormulaC105H103F5N10O12
Molecular Weight1792.03 g/mol
Exact Mass1790.77
IUPAC Name1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione
SMILESCC(=O)C(=O)CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)C(C)=O.CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)c1cc(N)cn1Cc1ccc(F)cc1.CC(=O)c1cc(NCc2ccccc2)cn1Cc1ccc(F)cc1.CN(Cc1ccccc1)c1cc(C(=O)CC(=O)C(=O)O)n(Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN2O3.C23H21FN2O4.C21H21FN2O.C20H19FN2O.C13H13FN2O.C4H6O2/c1-17(28)23(29)13-24(30)22-12-21(26(2)14-18-6-4-3-5-7-18)16-27(22)15-19-8-10-20(25)11-9-19;1-25(13-16-5-3-2-4-6-16)19-11-20(21(27)12-22(28)23(29)30)26(15-19)14-17-7-9-18(24)10-8-17;1-16(25)21-12-20(23(2)13-17-6-4-3-5-7-17)15-24(21)14-18-8-10-19(22)11-9-18;1-15(24)20-11-19(22-12-16-5-3-2-4-6-16)14-23(20)13-17-7-9-18(21)10-8-17;1-9(17)13-6-12(15)8-16(13)7-10-2-4-11(14)5-3-10;1-3(5)4(2)6/h3-12,16H,13-15H2,1-2H3;2-11,15H,12-14H2,1H3,(H,29,30);3-12,15H,13-14H2,1-2H3;2-11,14,22H,12-13H2,1H3;2-6,8H,7,15H2,1H3;1-2H3
InChIKeyMSVCLWDEDGIVFZ-UHFFFAOYSA-N
XLogP19.21
TPSA280.42 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.03
LogP ≤ 519.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione with MolForge

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
CID 510815
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
CID 20696859
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
3-N-benzyl-5-fluoro-3-N-methylbenzene-1,3-diamine
CID 60875163
1-[3-[(4-fluorophenyl)methylamino]-1-phenylpyrazol-4-yl]ethanone
CID 142770595
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539666
aniline;N-benzyl-N-methylaniline
CID 163577424

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione?
The IUPAC name of 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione (CID 159661193) is 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione.
What is the SMILES notation for 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione?
The canonical SMILES for 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione is CC(=O)C(=O)CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)C(C)=O.CC(=O)c1cc(N(C)Cc2ccccc2)cn1Cc1ccc(F)cc1.CC(=O)c1cc(N)cn1Cc1ccc(F)cc1.CC(=O)c1cc(NCc2ccccc2)cn1Cc1ccc(F)cc1.CN(Cc1ccccc1)c1cc(C(=O)CC(=O)C(=O)O)n(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione?
The InChIKey is MSVCLWDEDGIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3.C23H21FN2O4.C21H21FN2O.C20H19FN2O.C13H13FN2O.C4H6O2/c1-17(28)23(29)13-24(30)22-12-21(26(2)14-18-6-4-3-5-7-18)16-27(22)15-19-8-10-20(25)11-9-19;1-25(13-16-5-3-2-4-6-16)19-11-20(21(27)12-22(28)23(29)30)26(15-19)14-17-7-9-18(24)10-8-17;1-16(25)21-12-20(23(2)13-17-6-4-3-5-7-17)15-24(21)14-18-8-10-19(22)11-9-18;1-15(24)20-11-19(22-12-16-5-3-2-4-6-16)14-23(20)13-17-7-9-18(21)10-8-17;1-9(17)13-6-12(15)8-16(13)7-10-2-4-11(14)5-3-10;1-3(5)4(2)6/h3-12,16H,13-15H2,1-2H3;2-11,15H,12-14H2,1H3,(H,29,30);3-12,15H,13-14H2,1-2H3;2-11,14,22H,12-13H2,1H3;2-6,8H,7,15H2,1H3;1-2H3.
What are the key properties of 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione?
1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione has a molecular weight of 1792.03 g/mol, XLogP of 19.21, 34 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;4-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]ethanone;1-[4-[benzyl(methyl)amino]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]pentane-1,3,4-trione;butane-2,3-dione is sourced from PubChem (CID 159661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).