4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine

C29H27FN6 — CID 153493459

About 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine

4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine (PubChem CID 153493459) has the molecular formula C29H27FN6 and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine
• PubChem CID: 153493459
• Molecular Formula: C29H27FN6
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.23
• IUPAC Name: 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCN(C)CC2)c(F)c1
• InChI: InChI=1S/C29H27FN6/c1-31-22-5-6-23(25(30)15-22)28-24-10-13-36(18-19-8-11-34(2)12-9-19)27(24)17-32-29(28)20-4-7-26-21(14-20)16-33-35(26)3/h4-7,10,13-17,19H,8-9,11-12,18H2,2-3H3
• InChIKey: VEPQVCFUZAODII-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 43.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine?

The IUPAC name of 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine (CID 153493459) is 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine?

The canonical SMILES for 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCN(C)CC2)c(F)c1.

What is the InChIKey of 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine?

The InChIKey is VEPQVCFUZAODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6/c1-31-22-5-6-23(25(30)15-22)28-24-10-13-36(18-19-8-11-34(2)12-9-19)27(24)17-32-29(28)20-4-7-26-21(14-20)16-33-35(26)3/h4-7,10,13-17,19H,8-9,11-12,18H2,2-3H3.

What are the key properties of 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine?

4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 478.58 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 153493459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).