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

C24H24FN9O3 — CID 70842562

IUPAC1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESNCCCC(=O)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H24FN9O3/c25-17-14-29-23(34-8-7-30-31-34)20-19(17)16(13-28-20)21(36)24(37)33-11-9-32(10-12-33)22-15(3-2-6-27-22)18(35)4-1-5-26/h2-3,6-8,13-14,28H,1,4-5,9-12,26H2
InChIKeyPCVIYGDFRGPIJR-UHFFFAOYSA-N
MW505.51 g/mol
LogP1.13
Rot. Bonds8

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

1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 70842562) has the molecular formula C24H24FN9O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID70842562
Molecular FormulaC24H24FN9O3
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Name1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESNCCCC(=O)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H24FN9O3/c25-17-14-29-23(34-8-7-30-31-34)20-19(17)16(13-28-20)21(36)24(37)33-11-9-32(10-12-33)22-15(3-2-6-27-22)18(35)4-1-5-26/h2-3,6-8,13-14,28H,1,4-5,9-12,26H2
InChIKeyPCVIYGDFRGPIJR-UHFFFAOYSA-N
XLogP1.13
TPSA155.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 70842562) is 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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-[3-(4-aminobutanoyl)-2-pyridinyl]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-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is NCCCC(=O)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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 PCVIYGDFRGPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9O3/c25-17-14-29-23(34-8-7-30-31-34)20-19(17)16(13-28-20)21(36)24(37)33-11-9-32(10-12-33)22-15(3-2-6-27-22)18(35)4-1-5-26/h2-3,6-8,13-14,28H,1,4-5,9-12,26H2.
What are the key properties of 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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 505.51 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]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 70842562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).