1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C30H26F2N4O2 — CID 69055781

About 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 69055781) has the molecular formula C30H26F2N4O2 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 69055781
• Molecular Formula: C30H26F2N4O2
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: Cc1cc(C)c2c(C#N)c(/C=C/C(=O)N3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C30H26F2N4O2/c1-19-17-20(2)34-30-28(19)25(18-33)26(11-12-27(37)35-13-15-38-16-14-35)36(30)29(21-3-7-23(31)8-4-21)22-5-9-24(32)10-6-22/h3-12,17,29H,13-16H2,1-2H3/b12-11+
• InChIKey: IHLCCZRJNBOACN-VAWYXSNFSA-N
• XLogP: 5.31
• TPSA: 71.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 69055781) is 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)N3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.

What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is IHLCCZRJNBOACN-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H26F2N4O2/c1-19-17-20(2)34-30-28(19)25(18-33)26(11-12-27(37)35-13-15-38-16-14-35)36(30)29(21-3-7-23(31)8-4-21)22-5-9-24(32)10-6-22/h3-12,17,29H,13-16H2,1-2H3/b12-11+.

What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 512.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 69055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).