2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

C24H20FN7O2 — CID 72792456

IUPAC2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H20FN7O2/c25-19-14-28-23(32-11-8-29-30-32)21-20(19)18(13-27-21)22(33)24(34)31-9-6-16(7-10-31)17(12-26)15-4-2-1-3-5-15/h1-5,8,11,13-14,16-17,27H,6-7,9-10H2
InChIKeyGRSMFJSFUUFVFE-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 72792456) has the molecular formula C24H20FN7O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
PubChem CID72792456
Molecular FormulaC24H20FN7O2
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Name2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H20FN7O2/c25-19-14-28-23(32-11-8-29-30-32)21-20(19)18(13-27-21)22(33)24(34)31-9-6-16(7-10-31)17(12-26)15-4-2-1-3-5-15/h1-5,8,11,13-14,16-17,27H,6-7,9-10H2
InChIKeyGRSMFJSFUUFVFE-UHFFFAOYSA-N
XLogP3.01
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (CID 72792456) is 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is GRSMFJSFUUFVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c25-19-14-28-23(32-11-8-29-30-32)21-20(19)18(13-27-21)22(33)24(34)31-9-6-16(7-10-31)17(12-26)15-4-2-1-3-5-15/h1-5,8,11,13-14,16-17,27H,6-7,9-10H2.
What are the key properties of 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 457.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 72792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).