N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C101H77Cl3F6N20O8 — CID 159678309

IUPACN-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20F3N5O2.C25H18ClF2N5O2.C25H19ClFN5O2.C25H20ClN5O2/c1-15(31-24(35)21-16(2)32-33-13-7-12-30-23(21)33)20-14-17-8-6-11-19(26(27,28)29)22(17)25(36)34(20)18-9-4-3-5-10-18;1-13(30-24(34)21-14(2)31-32-10-4-9-29-23(21)32)20-11-15-5-3-6-17(26)22(15)25(35)33(20)16-7-8-18(27)19(28)12-16;1-14(29-24(33)21-15(2)30-31-12-4-11-28-23(21)31)20-13-16-5-3-6-19(26)22(16)25(34)32(20)18-9-7-17(27)8-10-18;1-15(28-24(32)21-16(2)29-30-13-7-12-27-23(21)30)20-14-17-8-6-11-19(26)22(17)25(33)31(20)18-9-4-3-5-10-18/h3-15H,1-2H3,(H,31,35);3-13H,1-2H3,(H,30,34);3-14H,1-2H3,(H,29,33);3-15H,1-2H3,(H,28,32)/t15-;13-;14-;15-/m0000/s1
InChIKeyMUWWUWMKBMVWHM-ZPJWNCJKSA-N
MW1919.21 g/mol
LogP18.73
Rot. Bonds16

About N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159678309) has the molecular formula C101H77Cl3F6N20O8 and a molecular weight of 1919.21 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159678309
Molecular FormulaC101H77Cl3F6N20O8
Molecular Weight1919.21 g/mol
Exact Mass1916.52
IUPAC NameN-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H20F3N5O2.C25H18ClF2N5O2.C25H19ClFN5O2.C25H20ClN5O2/c1-15(31-24(35)21-16(2)32-33-13-7-12-30-23(21)33)20-14-17-8-6-11-19(26(27,28)29)22(17)25(36)34(20)18-9-4-3-5-10-18;1-13(30-24(34)21-14(2)31-32-10-4-9-29-23(21)32)20-11-15-5-3-6-17(26)22(15)25(35)33(20)16-7-8-18(27)19(28)12-16;1-14(29-24(33)21-15(2)30-31-12-4-11-28-23(21)31)20-13-16-5-3-6-19(26)22(16)25(34)32(20)18-9-7-17(27)8-10-18;1-15(28-24(32)21-16(2)29-30-13-7-12-27-23(21)30)20-14-17-8-6-11-19(26)22(17)25(33)31(20)18-9-4-3-5-10-18/h3-15H,1-2H3,(H,31,35);3-13H,1-2H3,(H,30,34);3-14H,1-2H3,(H,29,33);3-15H,1-2H3,(H,28,32)/t15-;13-;14-;15-/m0000/s1
InChIKeyMUWWUWMKBMVWHM-ZPJWNCJKSA-N
XLogP18.73
TPSA325.16 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.21
LogP ≤ 518.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002727
N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841932
2-amino-N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841945
2-amino-N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841949
2-amino-N-[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841955
(4-chloro-2-fluorophenyl)-[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409431
N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 117835112
N-[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 117835113
N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 117835116
[2-chloro-3-(trifluoromethyl)phenyl]-(1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone;[(6R)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 118875590
bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
CID 121268214
bis[(1R)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
CID 121268219

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159678309) is N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MUWWUWMKBMVWHM-ZPJWNCJKSA-N. The full InChI is InChI=1S/C26H20F3N5O2.C25H18ClF2N5O2.C25H19ClFN5O2.C25H20ClN5O2/c1-15(31-24(35)21-16(2)32-33-13-7-12-30-23(21)33)20-14-17-8-6-11-19(26(27,28)29)22(17)25(36)34(20)18-9-4-3-5-10-18;1-13(30-24(34)21-14(2)31-32-10-4-9-29-23(21)32)20-11-15-5-3-6-17(26)22(15)25(35)33(20)16-7-8-18(27)19(28)12-16;1-14(29-24(33)21-15(2)30-31-12-4-11-28-23(21)31)20-13-16-5-3-6-19(26)22(16)25(34)32(20)18-9-7-17(27)8-10-18;1-15(28-24(32)21-16(2)29-30-13-7-12-27-23(21)30)20-14-17-8-6-11-19(26)22(17)25(33)31(20)18-9-4-3-5-10-18/h3-15H,1-2H3,(H,31,35);3-13H,1-2H3,(H,30,34);3-14H,1-2H3,(H,29,33);3-15H,1-2H3,(H,28,32)/t15-;13-;14-;15-/m0000/s1.
What are the key properties of N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1919.21 g/mol, XLogP of 18.73, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159678309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).