1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione

C26H20FN9O3 — CID 59511153

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(c1ccccn1)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C26H20FN9O3/c27-18-15-31-25(36-9-8-32-33-36)21-20(18)17(14-30-21)23(38)26(39)35-12-10-34(11-13-35)24-16(4-3-7-29-24)22(37)19-5-1-2-6-28-19/h1-9,14-15,30H,10-13H2
InChIKeyADXPFEVMCKFLBQ-UHFFFAOYSA-N
MW525.50 g/mol
LogP1.84
Rot. Bonds6

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511153) has the molecular formula C26H20FN9O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID59511153
Molecular FormulaC26H20FN9O3
Molecular Weight525.50 g/mol
Exact Mass525.17
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(c1ccccn1)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C26H20FN9O3/c27-18-15-31-25(36-9-8-32-33-36)21-20(18)17(14-30-21)23(38)26(39)35-12-10-34(11-13-35)24-16(4-3-7-29-24)22(37)19-5-1-2-6-28-19/h1-9,14-15,30H,10-13H2
InChIKeyADXPFEVMCKFLBQ-UHFFFAOYSA-N
XLogP1.84
TPSA142.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione (CID 59511153) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione is O=C(c1ccccn1)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ADXPFEVMCKFLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN9O3/c27-18-15-31-25(36-9-8-32-33-36)21-20(18)17(14-30-21)23(38)26(39)35-12-10-34(11-13-35)24-16(4-3-7-29-24)22(37)19-5-1-2-6-28-19/h1-9,14-15,30H,10-13H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 525.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(pyridine-2-carbonyl)-2-pyridinyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).