1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione

C23H18FN11O2 — CID 59511267

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1C[C@H]2C[C@@H]1CN2c1nnnn1-c1ccccc1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C23H18FN11O2/c24-17-10-26-21(34-7-6-27-30-34)19-18(17)16(9-25-19)20(36)22(37)32-11-15-8-14(32)12-33(15)23-28-29-31-35(23)13-4-2-1-3-5-13/h1-7,9-10,14-15,25H,8,11-12H2/t14-,15-/m1/s1
InChIKeyWRMMNUWSGWMLPH-HUUCEWRRSA-N
MW499.47 g/mol
LogP0.93
Rot. Bonds5

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione (PubChem CID 59511267) has the molecular formula C23H18FN11O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione
PubChem CID59511267
Molecular FormulaC23H18FN11O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1C[C@H]2C[C@@H]1CN2c1nnnn1-c1ccccc1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C23H18FN11O2/c24-17-10-26-21(34-7-6-27-30-34)19-18(17)16(9-25-19)20(36)22(37)32-11-15-8-14(32)12-33(15)23-28-29-31-35(23)13-4-2-1-3-5-13/h1-7,9-10,14-15,25H,8,11-12H2/t14-,15-/m1/s1
InChIKeyWRMMNUWSGWMLPH-HUUCEWRRSA-N
XLogP0.93
TPSA143.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione (CID 59511267) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione is O=C(C(=O)N1C[C@H]2C[C@@H]1CN2c1nnnn1-c1ccccc1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione?
The InChIKey is WRMMNUWSGWMLPH-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H18FN11O2/c24-17-10-26-21(34-7-6-27-30-34)19-18(17)16(9-25-19)20(36)22(37)32-11-15-8-14(32)12-33(15)23-28-29-31-35(23)13-4-2-1-3-5-13/h1-7,9-10,14-15,25H,8,11-12H2/t14-,15-/m1/s1.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione has a molecular weight of 499.47 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 59511267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).