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

C25H24F6N4O3 — CID 159607720

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

2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 159607720) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 159607720
• Molecular Formula: C25H24F6N4O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CC(C)Cc1cncc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C21H22N4O.2C2HF3O/c1-13(2)7-14-8-16(12-22-11-14)19-9-15(3-5-23-19)20-10-17-18(25-20)4-6-24-21(17)26;2*3-2(4,5)1-6/h3,5,8-13,25H,4,6-7H2,1-2H3,(H,24,26);2*1H
• InChIKey: MMHFZXIRVHWARX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde) (CID 159607720) is 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde).

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

The canonical SMILES for 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde) is CC(C)Cc1cncc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=CC(F)(F)F.O=CC(F)(F)F.

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

The InChIKey is MMHFZXIRVHWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.2C2HF3O/c1-13(2)7-14-8-16(12-22-11-14)19-9-15(3-5-23-19)20-10-17-18(25-20)4-6-24-21(17)26;2*3-2(4,5)1-6/h3,5,8-13,25H,4,6-7H2,1-2H3,(H,24,26);2*1H.

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

2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 542.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 159607720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).