2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

C39H40F3N7O4 — CID 154440510

About 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (PubChem CID 154440510) has the molecular formula C39H40F3N7O4 and a molecular weight of 727.79 g/mol. Its IUPAC name is 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
• PubChem CID: 154440510
• Molecular Formula: C39H40F3N7O4
• Molecular Weight: 727.79 g/mol
• Exact Mass: 727.31
• IUPAC Name: 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(NC)cc4-c4cc5c(n4C)CCN(C(=O)O)C5=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C39H40F3N7O4/c1-4-47-14-16-48(17-15-47)24-28-10-11-29(20-32(28)39(40,41)42)45-36(50)19-26-7-5-6-25(18-26)8-9-27-23-44-35(43-2)22-30(27)34-21-31-33(46(34)3)12-13-49(37(31)51)38(52)53/h5-7,10-11,18,20-23H,4,12-17,19,24H2,1-3H3,(H,43,44)(H,45,50)(H,52,53)
• InChIKey: JFNFTUUTCQPUNK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 123.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (CID 154440510) is 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is CCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(NC)cc4-c4cc5c(n4C)CCN(C(=O)O)C5=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The InChIKey is JFNFTUUTCQPUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N7O4/c1-4-47-14-16-48(17-15-47)24-28-10-11-29(20-32(28)39(40,41)42)45-36(50)19-26-7-5-6-25(18-26)8-9-27-23-44-35(43-2)22-30(27)34-21-31-33(46(34)3)12-13-49(37(31)51)38(52)53/h5-7,10-11,18,20-23H,4,12-17,19,24H2,1-3H3,(H,43,44)(H,45,50)(H,52,53).

What are the key properties of 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 727.79 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-2-(methylamino)-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 154440510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).