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

C27H30FN9O2 — CID 16729463

IUPAC1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCN(C)CCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H30FN9O2/c1-34(2)11-6-9-29-25(19-7-4-3-5-8-19)35-13-15-36(16-14-35)27(39)24(38)20-17-30-23-22(20)21(28)18-31-26(23)37-12-10-32-33-37/h3-5,7-8,10,12,17-18,30H,6,9,11,13-16H2,1-2H3/b29-25+
InChIKeyXBKLPUGXRZEBQY-XLVZBRSZSA-N
MW531.60 g/mol
LogP2.01
Rot. Bonds8

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

1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 16729463) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID16729463
Molecular FormulaC27H30FN9O2
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCN(C)CCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H30FN9O2/c1-34(2)11-6-9-29-25(19-7-4-3-5-8-19)35-13-15-36(16-14-35)27(39)24(38)20-17-30-23-22(20)21(28)18-31-26(23)37-12-10-32-33-37/h3-5,7-8,10,12,17-18,30H,6,9,11,13-16H2,1-2H3/b29-25+
InChIKeyXBKLPUGXRZEBQY-XLVZBRSZSA-N
XLogP2.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 16729463) is 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CN(C)CCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is XBKLPUGXRZEBQY-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H30FN9O2/c1-34(2)11-6-9-29-25(19-7-4-3-5-8-19)35-13-15-36(16-14-35)27(39)24(38)20-17-30-23-22(20)21(28)18-31-26(23)37-12-10-32-33-37/h3-5,7-8,10,12,17-18,30H,6,9,11,13-16H2,1-2H3/b29-25+.
What are the key properties of 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 531.60 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 16729463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).