tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C42H46F3N7O4 — CID 118452051

About tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452051) has the molecular formula C42H46F3N7O4 and a molecular weight of 769.87 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 118452051
• Molecular Formula: C42H46F3N7O4
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.36
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)cc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C42H46F3N7O4/c1-6-50-16-18-51(19-17-50)26-30-12-13-31(22-34(30)42(43,44)45)48-38(53)21-28-9-7-8-27(20-28)10-11-29-25-47-37(46)24-32(29)36-23-33-35(49(36)5)14-15-52(39(33)54)40(55)56-41(2,3)4/h7-9,12-13,20,22-25H,6,14-19,21,26H2,1-5H3,(H2,46,47)(H,48,53)
• InChIKey: IXTLNKDJFLEZRA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 126.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452051) is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

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

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

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

The InChIKey is IXTLNKDJFLEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N7O4/c1-6-50-16-18-51(19-17-50)26-30-12-13-31(22-34(30)42(43,44)45)48-38(53)21-28-9-7-8-27(20-28)10-11-29-25-47-37(46)24-32(29)36-23-33-35(49(36)5)14-15-52(39(33)54)40(55)56-41(2,3)4/h7-9,12-13,20,22-25H,6,14-19,21,26H2,1-5H3,(H2,46,47)(H,48,53).

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

tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 769.87 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).