1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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

C23H21FN12O3 — CID 59511448

IUPAC1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4cccc(F)n4)CC3)c12
InChIInChI=1S/C23H21FN12O3/c1-13-27-12-35(30-13)21-19-18(15(39-2)11-26-21)14(10-25-19)20(37)22(38)33-6-8-34(9-7-33)23-29-31-32-36(23)17-5-3-4-16(24)28-17/h3-5,10-12,25H,6-9H2,1-2H3
InChIKeyADEWXWJWPNOZKY-UHFFFAOYSA-N
MW532.50 g/mol
LogP0.50
Rot. Bonds6

About 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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

1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 (PubChem CID 59511448) has the molecular formula C23H21FN12O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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.

Molecular Properties

Compound Name1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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
PubChem CID59511448
Molecular FormulaC23H21FN12O3
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4cccc(F)n4)CC3)c12
InChIInChI=1S/C23H21FN12O3/c1-13-27-12-35(30-13)21-19-18(15(39-2)11-26-21)14(10-25-19)20(37)22(38)33-6-8-34(9-7-33)23-29-31-32-36(23)17-5-3-4-16(24)28-17/h3-5,10-12,25H,6-9H2,1-2H3
InChIKeyADEWXWJWPNOZKY-UHFFFAOYSA-N
XLogP0.50
TPSA165.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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?
The IUPAC name of 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 59511448) is 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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.
What is the SMILES notation for 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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?
The canonical SMILES for 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4cccc(F)n4)CC3)c12.
What is the InChIKey of 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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?
The InChIKey is ADEWXWJWPNOZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN12O3/c1-13-27-12-35(30-13)21-19-18(15(39-2)11-26-21)14(10-25-19)20(37)22(38)33-6-8-34(9-7-33)23-29-31-32-36(23)17-5-3-4-16(24)28-17/h3-5,10-12,25H,6-9H2,1-2H3.
What are the key properties of 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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?
1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 has a molecular weight of 532.50 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(6-fluoro-2-pyridinyl)tetrazol-5-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 is sourced from PubChem (CID 59511448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).