tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C45H50F3N9O5 — CID 118452085

About tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452085) has the molecular formula C45H50F3N9O5 and a molecular weight of 853.95 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 118452085
• Molecular Formula: C45H50F3N9O5
• Molecular Weight: 853.95 g/mol
• Exact Mass: 853.39
• IUPAC Name: tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(NCC(C)=O)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)cc43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C45H50F3N9O5/c1-7-54-18-20-55(21-19-54)27-32-12-13-33(23-35(32)45(46,47)48)51-42(60)56-16-14-30-10-8-29(22-37(30)56)9-11-31-26-50-41(49-25-28(2)58)52-39(31)38-24-34-36(53(38)6)15-17-57(40(34)59)43(61)62-44(3,4)5/h8,10,12-13,22-24,26H,7,14-21,25,27H2,1-6H3,(H,51,60)(H,49,50,52)
• InChIKey: YPZUJLRJXFXTQX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 145.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.95
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452085) is tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(NCC(C)=O)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)cc43)cc2C(F)(F)F)CC1.

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

The InChIKey is YPZUJLRJXFXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N9O5/c1-7-54-18-20-55(21-19-54)27-32-12-13-33(23-35(32)45(46,47)48)51-42(60)56-16-14-30-10-8-29(22-37(30)56)9-11-31-26-50-41(49-25-28(2)58)52-39(31)38-24-34-36(53(38)6)15-17-57(40(34)59)43(61)62-44(3,4)5/h8,10,12-13,22-24,26H,7,14-21,25,27H2,1-6H3,(H,51,60)(H,49,50,52).

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

tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 853.95 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]-2-(2-oxopropylamino)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).