[[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

C24H20FN9O2 — CID 16729453

About [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

[[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide (PubChem CID 16729453) has the molecular formula C24H20FN9O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide.

Molecular Properties

• Compound Name: [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide
• PubChem CID: 16729453
• Molecular Formula: C24H20FN9O2
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.17
• IUPAC Name: [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide
• SMILES: C[C@@H]1CN(/C(=N/C#N)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C24H20FN9O2/c1-15-13-32(22(29-14-26)16-5-3-2-4-6-16)9-10-33(15)24(36)21(35)17-11-27-20-19(17)18(25)12-28-23(20)34-8-7-30-31-34/h2-8,11-12,15,27H,9-10,13H2,1H3/b29-22+/t15-/m1/s1
• InChIKey: HTAHJZYAJRXVAI-WXJTWXPQSA-N
• XLogP: 1.93
• TPSA: 136.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide?

The IUPAC name of [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide (CID 16729453) is [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide.

What is the SMILES notation for [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide?

The canonical SMILES for [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide is C[C@@H]1CN(/C(=N/C#N)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide?

The InChIKey is HTAHJZYAJRXVAI-WXJTWXPQSA-N. The full InChI is InChI=1S/C24H20FN9O2/c1-15-13-32(22(29-14-26)16-5-3-2-4-6-16)9-10-33(15)24(36)21(35)17-11-27-20-19(17)18(25)12-28-23(20)34-8-7-30-31-34/h2-8,11-12,15,27H,9-10,13H2,1H3/b29-22+/t15-/m1/s1.

What are the key properties of [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide?

[[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide has a molecular weight of 485.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide is sourced from PubChem (CID 16729453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).