1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

C₂₈H₂₇FN₈O₃ — CID 86577460

About 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 86577460) has the molecular formula C₂₈H₂₇FN₈O₃ and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 86577460
• Molecular Formula: C₂₈H₂₇FN₈O₃
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• SMILES: Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCC(C(O)(c5ccccc5)c5nccn5C)CC4)c[nH]c23)n1
• InChI: InChI=1S/C28H27FN8O3/c1-17-33-16-37(34-17)25-23-22(21(29)15-32-25)20(14-31-23)24(38)26(39)36-11-8-19(9-12-36)28(40,18-6-4-3-5-7-18)27-30-10-13-35(27)2/h3-7,10,13-16,19,31,40H,8-9,11-12H2,1-2H3
• InChIKey: WFNNIXLTVZKPSG-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 86577460) is 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCC(C(O)(c5ccccc5)c5nccn5C)CC4)c[nH]c23)n1.

What is the InChIKey of 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is WFNNIXLTVZKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O3/c1-17-33-16-37(34-17)25-23-22(21(29)15-32-25)20(14-31-23)24(38)26(39)36-11-8-19(9-12-36)28(40,18-6-4-3-5-7-18)27-30-10-13-35(27)2/h3-7,10,13-16,19,31,40H,8-9,11-12H2,1-2H3.

What are the key properties of 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 542.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 86577460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86577460 — identifiers, structure, computed properties (public domain)

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