2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C27H28FN5O3 — CID 171828125

About 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171828125) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171828125
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1cccc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=C/N)/C=N/CCF)cc12
• InChI: InChI=1S/C27H28FN5O3/c1-16-6-5-7-17(2)26(16)36-23-15-32(3)24(34)11-19(23)21-14-33(4)27(35)25-20(21)10-22(31-25)18(12-29)13-30-9-8-28/h5-7,10-15,31H,8-9,29H2,1-4H3/b18-12+,30-13+
• InChIKey: ODZPLJVFXIEGGN-SRXQLHJASA-N
• XLogP: 3.98
• TPSA: 107.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171828125) is 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1cccc(C)c1Oc1cn(C)c(=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=C/N)/C=N/CCF)cc12.

What is the InChIKey of 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is ODZPLJVFXIEGGN-SRXQLHJASA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-6-5-7-17(2)26(16)36-23-15-32(3)24(34)11-19(23)21-14-33(4)27(35)25-20(21)10-22(31-25)18(12-29)13-30-9-8-28/h5-7,10-15,31H,8-9,29H2,1-4H3/b18-12+,30-13+.

What are the key properties of 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 489.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-3-(2-fluoroethylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171828125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).