N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C88H86F3N19O6 — CID 158680279

IUPACN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NCC(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H32N6O2.C30H31N7O2.C27H23F3N6O2/c1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23;1-16(33-25(37)22-17(2)34-35-13-7-12-31-24(22)35)21-14-18-8-6-11-20(32-15-27(28,29)30)23(18)26(38)36(21)19-9-4-3-5-10-19/h4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38);3-14,16,32H,15H2,1-2H3,(H,33,37)/t2*20-;16-/m000/s1
InChIKeyIFAOOIPGSLGORH-CNCOBDQXSA-N
MW1562.78 g/mol
LogP13.97
Rot. Bonds17

About N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158680279) has the molecular formula C88H86F3N19O6 and a molecular weight of 1562.78 g/mol. Its IUPAC name is N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158680279
Molecular FormulaC88H86F3N19O6
Molecular Weight1562.78 g/mol
Exact Mass1561.70
IUPAC NameN-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NCC(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H32N6O2.C30H31N7O2.C27H23F3N6O2/c1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23;1-16(33-25(37)22-17(2)34-35-13-7-12-31-24(22)35)21-14-18-8-6-11-20(32-15-27(28,29)30)23(18)26(38)36(21)19-9-4-3-5-10-19/h4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38);3-14,16,32H,15H2,1-2H3,(H,33,37)/t2*20-;16-/m000/s1
InChIKeyIFAOOIPGSLGORH-CNCOBDQXSA-N
XLogP13.97
TPSA274.41 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.78
LogP ≤ 513.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eganelisib
CID 91933883
CID 155599193
CID 155599193
Jqez5
CID 121322599
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
TRK degrader CG416
CID 146410659
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
CID 146410727
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599189
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599192
PROTAC CBP/P300 Degrader-1
CID 162642580
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 167386038

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158680279) is N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(N3CCN(C)CC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(NCC(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IFAOOIPGSLGORH-CNCOBDQXSA-N. The full InChI is InChI=1S/C31H32N6O2.C30H31N7O2.C27H23F3N6O2/c1-20(33-30(38)27-21(2)35-36-18-10-17-32-29(27)36)26-19-22-11-9-16-25(34-23-12-5-3-6-13-23)28(22)31(39)37(26)24-14-7-4-8-15-24;1-20(32-29(38)26-21(2)33-36-14-8-13-31-28(26)36)25-19-22-9-7-12-24(35-17-15-34(3)16-18-35)27(22)30(39)37(25)23-10-5-4-6-11-23;1-16(33-25(37)22-17(2)34-35-13-7-12-31-24(22)35)21-14-18-8-6-11-20(32-15-27(28,29)30)23(18)26(38)36(21)19-9-4-3-5-10-19/h4,7-11,14-20,23,34H,3,5-6,12-13H2,1-2H3,(H,33,38);4-14,19-20H,15-18H2,1-3H3,(H,32,38);3-14,16,32H,15H2,1-2H3,(H,33,37)/t2*20-;16-/m000/s1.
What are the key properties of N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1562.78 g/mol, XLogP of 13.97, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-(cyclohexylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(4-methylpiperazin-1-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158680279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).