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

C45H50F3N9O5 — CID 118452086

IUPACtert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(N(C)C(C)=O)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)cc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C45H50F3N9O5/c1-8-54-19-21-55(22-20-54)27-32-13-14-33(24-35(32)45(46,47)48)50-42(60)56-17-15-30-11-9-29(23-37(30)56)10-12-31-26-49-41(52(6)28(2)58)51-39(31)38-25-34-36(53(38)7)16-18-57(40(34)59)43(61)62-44(3,4)5/h9,11,13-14,23-26H,8,15-22,27H2,1-7H3,(H,50,60)
InChIKeyXQMMVQHHZSBHQW-UHFFFAOYSA-N
MW853.95 g/mol
LogP6.55
Rot. Bonds6

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

tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452086) has the molecular formula C45H50F3N9O5 and a molecular weight of 853.95 g/mol. Its IUPAC name is tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118452086
Molecular FormulaC45H50F3N9O5
Molecular Weight853.95 g/mol
Exact Mass853.39
IUPAC Nametert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(N(C)C(C)=O)nc5-c5cc6c(n5C)CCN(C(=O)OC(C)(C)C)C6=O)cc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C45H50F3N9O5/c1-8-54-19-21-55(22-20-54)27-32-13-14-33(24-35(32)45(46,47)48)50-42(60)56-17-15-30-11-9-29(23-37(30)56)10-12-31-26-49-41(52(6)28(2)58)51-39(31)38-25-34-36(53(38)7)16-18-57(40(34)59)43(61)62-44(3,4)5/h9,11,13-14,23-26H,8,15-22,27H2,1-7H3,(H,50,60)
InChIKeyXQMMVQHHZSBHQW-UHFFFAOYSA-N
XLogP6.55
TPSA136.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452086) is tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]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-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(N(C)C(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-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is XQMMVQHHZSBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N9O5/c1-8-54-19-21-55(22-20-54)27-32-13-14-33(24-35(32)45(46,47)48)50-42(60)56-17-15-30-11-9-29(23-37(30)56)10-12-31-26-49-41(52(6)28(2)58)51-39(31)38-25-34-36(53(38)7)16-18-57(40(34)59)43(61)62-44(3,4)5/h9,11,13-14,23-26H,8,15-22,27H2,1-7H3,(H,50,60).
What are the key properties of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]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 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-6-yl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).