N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide

C76H62Cl2F3N11O5S — CID 158959302

IUPACN-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1csc2cccnc12.C[C@H](NC(=O)c1cccc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C
InChIInChI=1S/C28H20F3N3O2.C26H20ClN3OS.C22H22ClN5O2/c1-17(33-26(35)21-13-5-8-18-10-7-15-32-25(18)21)23-16-19-9-6-14-22(28(29,30)31)24(19)27(36)34(23)20-11-3-2-4-12-20;1-16(20-15-32-23-12-7-13-28-25(20)23)29-17(2)22-14-18-8-6-11-21(27)24(18)26(31)30(22)19-9-4-3-5-10-19;1-12(2)28-17(11-15-7-5-8-16(23)19(15)22(28)30)13(3)25-21(29)18-14(4)26-27-10-6-9-24-20(18)27/h2-17H,1H3,(H,33,35);3-15,17,29H,1H2,2H3;5-13H,1-4H3,(H,25,29)/t2*17-;13-/m000/s1
InChIKeyJMKKSPLSTQVXSX-JVCOHVHNSA-N
MW1369.37 g/mol
LogP16.70
Rot. Bonds13

About N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide

N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide (PubChem CID 158959302) has the molecular formula C76H62Cl2F3N11O5S and a molecular weight of 1369.37 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide
PubChem CID158959302
Molecular FormulaC76H62Cl2F3N11O5S
Molecular Weight1369.37 g/mol
Exact Mass1367.40
IUPAC NameN-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1csc2cccnc12.C[C@H](NC(=O)c1cccc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C
InChIInChI=1S/C28H20F3N3O2.C26H20ClN3OS.C22H22ClN5O2/c1-17(33-26(35)21-13-5-8-18-10-7-15-32-25(18)21)23-16-19-9-6-14-22(28(29,30)31)24(19)27(36)34(23)20-11-3-2-4-12-20;1-16(20-15-32-23-12-7-13-28-25(20)23)29-17(2)22-14-18-8-6-11-21(27)24(18)26(31)30(22)19-9-4-3-5-10-19;1-12(2)28-17(11-15-7-5-8-16(23)19(15)22(28)30)13(3)25-21(29)18-14(4)26-27-10-6-9-24-20(18)27/h2-17H,1H3,(H,33,35);3-15,17,29H,1H2,2H3;5-13H,1-4H3,(H,25,29)/t2*17-;13-/m000/s1
InChIKeyJMKKSPLSTQVXSX-JVCOHVHNSA-N
XLogP16.70
TPSA192.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.37
LogP ≤ 516.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide with MolForge

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Related Compounds

(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 58327852
4-(6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 68776767
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
8-chloro-3-[(1S)-1-[1-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-ethylsulfonylphenyl)-3-methylpyrazine-2-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methyl-6-(3-methylsulfonylphenyl)pyrazine-2-carboxamide;3,5-dimethyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 157977737
2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-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-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158690961
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
8-chloro-3-[(1S)-1-[1-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-(3-ethylsulfonylphenyl)-3-methylpyrazine-2-carboxamide;3,5-dimethyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 161967112
3-[(1S)-1-[(3-isocyano-1,5-naphthyridin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-3-(trifluoromethyl)thieno[3,2-c]pyridin-4-one
CID 162179001
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CID 171685178
5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
CID 123263732
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
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N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methyl-5-[3-(methylsulfonylmethyl)phenyl]pyridine-3-carboxamide;N-[(1S)-1-(8-fluoro-1-oxo-2-phenyl-3,4-dihydroisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane
CID 157948181

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide?
The IUPAC name of N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide (CID 158959302) is N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide is C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1csc2cccnc12.C[C@H](NC(=O)c1cccc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide?
The InChIKey is JMKKSPLSTQVXSX-JVCOHVHNSA-N. The full InChI is InChI=1S/C28H20F3N3O2.C26H20ClN3OS.C22H22ClN5O2/c1-17(33-26(35)21-13-5-8-18-10-7-15-32-25(18)21)23-16-19-9-6-14-22(28(29,30)31)24(19)27(36)34(23)20-11-3-2-4-12-20;1-16(20-15-32-23-12-7-13-28-25(20)23)29-17(2)22-14-18-8-6-11-21(27)24(18)26(31)30(22)19-9-4-3-5-10-19;1-12(2)28-17(11-15-7-5-8-16(23)19(15)22(28)30)13(3)25-21(29)18-14(4)26-27-10-6-9-24-20(18)27/h2-17H,1H3,(H,33,35);3-15,17,29H,1H2,2H3;5-13H,1-4H3,(H,25,29)/t2*17-;13-/m000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide?
N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide has a molecular weight of 1369.37 g/mol, XLogP of 16.70, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide is sourced from PubChem (CID 158959302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).