N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C83H71FN16O7S — CID 157423557

IUPACN-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1
InChIKeyBPRRYWAIJOQEDH-ZMHNQHSFSA-N
MW1455.65 g/mol
LogP14.19
Rot. Bonds14

About N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157423557) has the molecular formula C83H71FN16O7S and a molecular weight of 1455.65 g/mol. Its IUPAC name is N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID157423557
Molecular FormulaC83H71FN16O7S
Molecular Weight1455.65 g/mol
Exact Mass1454.54
IUPAC NameN-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1
InChIKeyBPRRYWAIJOQEDH-ZMHNQHSFSA-N
XLogP14.19
TPSA276.89 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.65
LogP ≤ 514.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[8-[1-(cyanomethyl)pyrazol-4-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157981914
N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 159551561
N-[(3R)-1-[4-amino-7-[4-[4-(2-cyanoethyl)triazol-1-yl]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-methyl-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]thiophene-2-carboxamide
CID 177949000
2-amino-N-[(1S)-1-(8-fluoro-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-4-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157354688
8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 158056372
2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158843153
N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159180087
2-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159667247
methane;N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(1-methylpyrazol-4-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-(1H-pyrazol-5-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159745748
2-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159804204
3-[(1S)-1-aminoethyl]-8-fluoro-2-phenylisoquinolin-1-one;2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1-methylpyrazol-4-yl)methanol
CID 159855680
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide;N-ethyl-3-methyl-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide;methyl 1-(2-cyanoethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 159982222

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157423557) is N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C.COc1cccc2c(C)c([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1c(C#N)c2cccc(F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccs3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BPRRYWAIJOQEDH-ZMHNQHSFSA-N. The full InChI is InChI=1S/C29H23N5O2S.C27H25N5O3.C26H19FN6O2.CH4/c1-18(31-28(35)25-19(2)32-33-15-8-14-30-27(25)33)23-17-20-9-6-12-22(24-13-7-16-37-24)26(20)29(36)34(23)21-10-4-3-5-11-21;1-16-20-12-8-13-21(35-4)23(20)27(34)32(19-10-6-5-7-11-19)24(16)18(3)29-26(33)22-17(2)30-31-15-9-14-28-25(22)31;1-15-21(24-29-12-7-13-32(24)31-15)25(34)30-16(2)23-19(14-28)18-10-6-11-20(27)22(18)26(35)33(23)17-8-4-3-5-9-17;/h3-18H,1-2H3,(H,31,35);5-15,18H,1-4H3,(H,29,33);3-13,16H,1-2H3,(H,30,34);1H4/t2*18-;16-;/m000./s1.
What are the key properties of N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1455.65 g/mol, XLogP of 14.19, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-cyano-8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;N-[(1S)-1-(8-methoxy-4-methyl-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-thiophen-2-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157423557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).