N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C25H18F3N5O2 — CID 122421941

About N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 122421941) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 122421941
• Molecular Formula: C25H18F3N5O2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.14
• IUPAC Name: N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cn(C)c(=O)c5[nH]ccc45)c3c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H18F3N5O2/c1-3-21(34)32-16-7-13(6-15(9-16)25(26,27)28)14-8-18-19(11-31-23(18)30-10-14)20-12-33(2)24(35)22-17(20)4-5-29-22/h3-12,29H,1H2,2H3,(H,30,31)(H,32,34)
• InChIKey: GUZHVMHXJCPQDG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 95.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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 N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 122421941) is N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cn(C)c(=O)c5[nH]ccc45)c3c2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is GUZHVMHXJCPQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-3-21(34)32-16-7-13(6-15(9-16)25(26,27)28)14-8-18-19(11-31-23(18)30-10-14)20-12-33(2)24(35)22-17(20)4-5-29-22/h3-12,29H,1H2,2H3,(H,30,31)(H,32,34).

What are the key properties of N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 477.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).