tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

C45H41ClF3N7O5 — CID 171761633

IUPACtert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
SMILESC[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2ccc(/C=C/c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C45H41ClF3N7O5/c1-24(34-22-28-10-9-13-33(46)36(28)42(59)56(34)31-11-7-6-8-12-31)50-40(57)37-38(52-43(60)61-44(3,4)5)53-55-19-18-30(51-39(37)55)17-14-26-20-29-23-54(25(2)27-15-16-27)41(58)35(29)32(21-26)45(47,48)49/h6-14,17-22,24-25,27H,15-16,23H2,1-5H3,(H,50,57)(H,52,53,60)/b17-14+/t24-,25-/m0/s1
InChIKeyFLBZUDHMOZAPJA-CONWTENOSA-N
MW852.31 g/mol
LogP9.47
Rot. Bonds9

About tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (PubChem CID 171761633) has the molecular formula C45H41ClF3N7O5 and a molecular weight of 852.31 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
PubChem CID171761633
Molecular FormulaC45H41ClF3N7O5
Molecular Weight852.31 g/mol
Exact Mass851.28
IUPAC Nametert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
SMILESC[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2ccc(/C=C/c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C45H41ClF3N7O5/c1-24(34-22-28-10-9-13-33(46)36(28)42(59)56(34)31-11-7-6-8-12-31)50-40(57)37-38(52-43(60)61-44(3,4)5)53-55-19-18-30(51-39(37)55)17-14-26-20-29-23-54(25(2)27-15-16-27)41(58)35(29)32(21-26)45(47,48)49/h6-14,17-22,24-25,27H,15-16,23H2,1-5H3,(H,50,57)(H,52,53,60)/b17-14+/t24-,25-/m0/s1
InChIKeyFLBZUDHMOZAPJA-CONWTENOSA-N
XLogP9.47
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.31
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (CID 171761633) is tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is C[C@H](NC(=O)c1c(NC(=O)OC(C)(C)C)nn2ccc(/C=C/c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?
The InChIKey is FLBZUDHMOZAPJA-CONWTENOSA-N. The full InChI is InChI=1S/C45H41ClF3N7O5/c1-24(34-22-28-10-9-13-33(46)36(28)42(59)56(34)31-11-7-6-8-12-31)50-40(57)37-38(52-43(60)61-44(3,4)5)53-55-19-18-30(51-39(37)55)17-14-26-20-29-23-54(25(2)27-15-16-27)41(58)35(29)32(21-26)45(47,48)49/h6-14,17-22,24-25,27H,15-16,23H2,1-5H3,(H,50,57)(H,52,53,60)/b17-14+/t24-,25-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?
tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate has a molecular weight of 852.31 g/mol, XLogP of 9.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]carbamoyl]-5-[(E)-2-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]ethenyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 171761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).