1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione

C69H64F3N19O6S — CID 162059172

IUPAC1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.C=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.CN(C)c1ccc(C(=S)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cc1
InChIInChI=1S/C23H21FN8O2.C23H20FN7O2.C23H23FN4O2S/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32;1-15(16-5-3-2-4-6-16)29-9-11-30(12-10-29)23(33)21(32)17-13-25-20-19(17)18(24)14-26-22(20)31-8-7-27-28-31;1-26(2)16-8-6-15(7-9-16)23(31)28-12-10-27(11-13-28)22(30)21(29)17-14-25-19-5-3-4-18(24)20(17)19/h2-8,13-14,26H,9-12H2,1H3;2-8,13-14,25H,1,9-12H2;3-9,14,25H,10-13H2,1-2H3/b25-21+;;
InChIKeyYZPBWLHPSVEWSU-WPUCSEBPSA-N
MW1344.46 g/mol
LogP7.04
Rot. Bonds13

About 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione

1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 162059172) has the molecular formula C69H64F3N19O6S and a molecular weight of 1344.46 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID162059172
Molecular FormulaC69H64F3N19O6S
Molecular Weight1344.46 g/mol
Exact Mass1343.50
IUPAC Name1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.C=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.CN(C)c1ccc(C(=S)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cc1
InChIInChI=1S/C23H21FN8O2.C23H20FN7O2.C23H23FN4O2S/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32;1-15(16-5-3-2-4-6-16)29-9-11-30(12-10-29)23(33)21(32)17-13-25-20-19(17)18(24)14-26-22(20)31-8-7-27-28-31;1-26(2)16-8-6-15(7-9-16)23(31)28-12-10-27(11-13-28)22(30)21(29)17-14-25-19-5-3-4-18(24)20(17)19/h2-8,13-14,26H,9-12H2,1H3;2-8,13-14,25H,1,9-12H2;3-9,14,25H,10-13H2,1-2H3/b25-21+;;
InChIKeyYZPBWLHPSVEWSU-WPUCSEBPSA-N
XLogP7.04
TPSA272.03 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.46
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
CID 86295938
1-(4-benzylpiperidin-1-yl)-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 73292586
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 59511201
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 67963465
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
CID 143436553
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 67963451
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 57377686
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
CID 73292912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione (CID 162059172) is 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione is C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.C=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.CN(C)c1ccc(C(=S)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is YZPBWLHPSVEWSU-WPUCSEBPSA-N. The full InChI is InChI=1S/C23H21FN8O2.C23H20FN7O2.C23H23FN4O2S/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32;1-15(16-5-3-2-4-6-16)29-9-11-30(12-10-29)23(33)21(32)17-13-25-20-19(17)18(24)14-26-22(20)31-8-7-27-28-31;1-26(2)16-8-6-15(7-9-16)23(31)28-12-10-27(11-13-28)22(30)21(29)17-14-25-19-5-3-4-18(24)20(17)19/h2-8,13-14,26H,9-12H2,1H3;2-8,13-14,25H,1,9-12H2;3-9,14,25H,10-13H2,1-2H3/b25-21+;;.
What are the key properties of 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1344.46 g/mol, XLogP of 7.04, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethenyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 162059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).