N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C30H24F3N5O2 — CID 122421594

About N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 122421594) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 122421594
• Molecular Formula: C30H24F3N5O2
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(OC)ncc4CCc4ccccn4)c3c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H24F3N5O2/c1-3-27(39)38-23-11-19(10-21(13-23)30(31,32)33)20-12-25-26(17-37-29(25)36-16-20)24-14-28(40-2)35-15-18(24)7-8-22-6-4-5-9-34-22/h3-6,9-17H,1,7-8H2,2H3,(H,36,37)(H,38,39)
• InChIKey: WCDYJKQZLONQPF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
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 N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 122421594) is N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(OC)ncc4CCc4ccccn4)c3c2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is WCDYJKQZLONQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c1-3-27(39)38-23-11-19(10-21(13-23)30(31,32)33)20-12-25-26(17-37-29(25)36-16-20)24-14-28(40-2)35-15-18(24)7-8-22-6-4-5-9-34-22/h3-6,9-17H,1,7-8H2,2H3,(H,36,37)(H,38,39).

What are the key properties of N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 543.55 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-methoxy-5-(2-pyridin-2-ylethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).