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

C28H25FN6 — CID 153493473

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

5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (PubChem CID 153493473) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
• PubChem CID: 153493473
• Molecular Formula: C28H25FN6
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4CC)c3)ncc3c2ccn3C[C@H]2CCNC2)cc1F
• InChI: InChI=1S/C28H25FN6/c1-3-35-25-7-5-20(12-21(25)15-33-35)28-27(19-4-6-24(30-2)23(29)13-19)22-9-11-34(26(22)16-32-28)17-18-8-10-31-14-18/h4-7,9,11-13,15-16,18,31H,3,8,10,14,17H2,1H3/t18-/m0/s1
• InChIKey: KFHJAQJRZOFCMW-SFHVURJKSA-N
• XLogP: 6.04
• TPSA: 52.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.04
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 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine?

The IUPAC name of 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine (CID 153493473) is 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine.

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

The canonical SMILES for 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc4c(cnn4CC)c3)ncc3c2ccn3C[C@H]2CCNC2)cc1F.

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

The InChIKey is KFHJAQJRZOFCMW-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25FN6/c1-3-35-25-7-5-20(12-21(25)15-33-35)28-27(19-4-6-24(30-2)23(29)13-19)22-9-11-34(26(22)16-32-28)17-18-8-10-31-14-18/h4-7,9,11-13,15-16,18,31H,3,8,10,14,17H2,1H3/t18-/m0/s1.

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

5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine has a molecular weight of 464.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 153493473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).