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

C21H23FN8O3 — CID 67963465

IUPAC1-[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
SMILESC[C@]1(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CCCN1
InChIInChI=1S/C21H23FN8O3/c1-21(3-2-4-25-21)20(33)29-9-7-28(8-10-29)19(32)17(31)13-11-23-16-15(13)14(22)12-24-18(16)30-6-5-26-27-30/h5-6,11-12,23,25H,2-4,7-10H2,1H3/t21-/m1/s1
InChIKeyXTUIETHRXGERMX-OAQYLSRUSA-N
MW454.47 g/mol
LogP0.28
Rot. Bonds4

About 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

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 (PubChem CID 67963465) has the molecular formula C21H23FN8O3 and a molecular weight of 454.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67963465
Molecular FormulaC21H23FN8O3
Molecular Weight454.47 g/mol
Exact Mass454.19
IUPAC Name1-[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
SMILESC[C@]1(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CCCN1
InChIInChI=1S/C21H23FN8O3/c1-21(3-2-4-25-21)20(33)29-9-7-28(8-10-29)19(32)17(31)13-11-23-16-15(13)14(22)12-24-18(16)30-6-5-26-27-30/h5-6,11-12,23,25H,2-4,7-10H2,1H3/t21-/m1/s1
InChIKeyXTUIETHRXGERMX-OAQYLSRUSA-N
XLogP0.28
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(2R)-2-methylpyrrolidine-2-carbonyl]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-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione (CID 67963465) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CCCN1.
What is the InChIKey of 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?
The InChIKey is XTUIETHRXGERMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23FN8O3/c1-21(3-2-4-25-21)20(33)29-9-7-28(8-10-29)19(32)17(31)13-11-23-16-15(13)14(22)12-24-18(16)30-6-5-26-27-30/h5-6,11-12,23,25H,2-4,7-10H2,1H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.47 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 67963465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).