1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione

C52H55FN18O5 — CID 143573407

IUPAC1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCC.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c12.N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H25N9O3.C24H24FN9O2.C2H6/c1-16-29-15-35(32-16)25-23-21(20(38-2)14-28-25)18(12-27-23)24(36)26(37)34-10-8-33(9-11-34)19-13-30-31-22(19)17-6-4-3-5-7-17;25-17-13-29-23(34(27)7-6-26)21-19(17)16(12-28-21)22(35)24(36)33-10-8-32(9-11-33)18-14-30-31-20(18)15-4-2-1-3-5-15;1-2/h3-7,12-15,27H,8-11H2,1-2H3,(H,30,31);1-7,12-14,28H,8-11,26-27H2,(H,30,31);1-2H3/b;7-6-;
InChIKeyZNWPIHIADXMSPI-IICHUWEQSA-N
MW1031.13 g/mol
LogP5.14
Rot. Bonds12

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 143573407) has the molecular formula C52H55FN18O5 and a molecular weight of 1031.13 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID143573407
Molecular FormulaC52H55FN18O5
Molecular Weight1031.13 g/mol
Exact Mass1030.46
IUPAC Name1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCC.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c12.N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H25N9O3.C24H24FN9O2.C2H6/c1-16-29-15-35(32-16)25-23-21(20(38-2)14-28-25)18(12-27-23)24(36)26(37)34-10-8-33(9-11-34)19-13-30-31-22(19)17-6-4-3-5-7-17;25-17-13-29-23(34(27)7-6-26)21-19(17)16(12-28-21)22(35)24(36)33-10-8-32(9-11-33)18-14-30-31-20(18)15-4-2-1-3-5-15;1-2/h3-7,12-15,27H,8-11H2,1-2H3,(H,30,31);1-7,12-14,28H,8-11,26-27H2,(H,30,31);1-2H3/b;7-6-;
InChIKeyZNWPIHIADXMSPI-IICHUWEQSA-N
XLogP5.14
TPSA291.18 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.13
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573435
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
CID 86274793
1-[4-(3,4-dihydroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 86274792
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
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen
CID 144823910
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione
CID 134318966
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-pyridin-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethane-1,2-dione
CID 44611283
1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58417756
2-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 71289947
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethane-1,2-dione
CID 159485643

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 143573407) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione is CC.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c12.N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4cn[nH]c4-c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ZNWPIHIADXMSPI-IICHUWEQSA-N. The full InChI is InChI=1S/C26H25N9O3.C24H24FN9O2.C2H6/c1-16-29-15-35(32-16)25-23-21(20(38-2)14-28-25)18(12-27-23)24(36)26(37)34-10-8-33(9-11-34)19-13-30-31-22(19)17-6-4-3-5-7-17;25-17-13-29-23(34(27)7-6-26)21-19(17)16(12-28-21)22(35)24(36)33-10-8-32(9-11-33)18-14-30-31-20(18)15-4-2-1-3-5-15;1-2/h3-7,12-15,27H,8-11H2,1-2H3,(H,30,31);1-7,12-14,28H,8-11,26-27H2,(H,30,31);1-2H3/b;7-6-;.
What are the key properties of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1031.13 g/mol, XLogP of 5.14, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143573407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).