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

C27H23FN6 — CID 153493379

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

4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (PubChem CID 153493379) has the molecular formula C27H23FN6 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
• PubChem CID: 153493379
• Molecular Formula: C27H23FN6
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.20
• IUPAC Name: 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3C[C@@H]2CCNC2)c(F)c1
• InChI: InChI=1S/C27H23FN6/c1-29-20-4-5-21(23(28)12-20)26-22-8-10-34(16-17-7-9-30-13-17)25(22)15-31-27(26)18-3-6-24-19(11-18)14-32-33(24)2/h3-6,8,10-12,14-15,17,30H,7,9,13,16H2,2H3/t17-/m1/s1
• InChIKey: QNQPNWIUJQEMPI-QGZVFWFLSA-N
• XLogP: 5.56
• TPSA: 52.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?

The IUPAC name of 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (CID 153493379) is 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.

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

The canonical SMILES for 4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3C[C@@H]2CCNC2)c(F)c1.

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

The InChIKey is QNQPNWIUJQEMPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23FN6/c1-29-20-4-5-21(23(28)12-20)26-22-8-10-34(16-17-7-9-30-13-17)25(22)15-31-27(26)18-3-6-24-19(11-18)14-32-33(24)2/h3-6,8,10-12,14-15,17,30H,7,9,13,16H2,2H3/t17-/m1/s1.

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

4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 450.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 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-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 153493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).