(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide

C32H32F2N4O — CID 69054588

About (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide

(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide (PubChem CID 69054588) has the molecular formula C32H32F2N4O and a molecular weight of 526.63 g/mol. Its IUPAC name is (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide
• PubChem CID: 69054588
• Molecular Formula: C32H32F2N4O
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide
• SMILES: Cc1cc(C)c2c(C#N)c(/C=C/C(=O)NCCC(C)(C)C)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C32H32F2N4O/c1-20-18-21(2)37-31-29(20)26(19-35)27(14-15-28(39)36-17-16-32(3,4)5)38(31)30(22-6-10-24(33)11-7-22)23-8-12-25(34)13-9-23/h6-15,18,30H,16-17H2,1-5H3,(H,36,39)/b15-14+
• InChIKey: VVYBWXNSQOISRB-CCEZHUSRSA-N
• XLogP: 7.01
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide?

The IUPAC name of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide (CID 69054588) is (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide?

The canonical SMILES for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)NCCC(C)(C)C)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.

What is the InChIKey of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide?

The InChIKey is VVYBWXNSQOISRB-CCEZHUSRSA-N. The full InChI is InChI=1S/C32H32F2N4O/c1-20-18-21(2)37-31-29(20)26(19-35)27(14-15-28(39)36-17-16-32(3,4)5)38(31)30(22-6-10-24(33)11-7-22)23-8-12-25(34)13-9-23/h6-15,18,30H,16-17H2,1-5H3,(H,36,39)/b15-14+.

What are the key properties of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide?

(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide has a molecular weight of 526.63 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(3,3-dimethylbutyl)prop-2-enamide is sourced from PubChem (CID 69054588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).