2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

C26H28F3N3O2 — CID 159735347

About 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159735347) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159735347
• Molecular Formula: C26H28F3N3O2
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.21
• IUPAC Name: 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)CCCc1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=CC(F)(F)F
• InChI: InChI=1S/C24H27N3O.C2HF3O/c1-16(2)5-3-6-17-7-4-8-18(13-17)22-14-19(9-11-25-22)23-15-20-21(27-23)10-12-26-24(20)28;3-2(4,5)1-6/h4,7-9,11,13-16,27H,3,5-6,10,12H2,1-2H3,(H,26,28);1H
• InChIKey: NBTPIUFCMCYMHY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (CID 159735347) is 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is CC(C)CCCc1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=CC(F)(F)F.

What is the InChIKey of 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is NBTPIUFCMCYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.C2HF3O/c1-16(2)5-3-6-17-7-4-8-18(13-17)22-14-19(9-11-25-22)23-15-20-21(27-23)10-12-26-24(20)28;3-2(4,5)1-6/h4,7-9,11,13-16,27H,3,5-6,10,12H2,1-2H3,(H,26,28);1H.

What are the key properties of 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 471.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159735347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).