[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide

C70H60F9N19O8S2 — CID 167647115

IUPAC[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide
SMILESCOc1cc(C)n2nc(NS(=O)(=O)c3c(C)ccnc3OC)nc2c1.Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4C)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.N#CCNC(=O)c1cnccc1C(F)(F)F.NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H16F3N5.C22H21F3N6O3S.C15H17N5O4S.C9H6F3N3O/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;1-29-12-17(11-27-29)35(33,34)31-6-4-15-8-19-14(10-28-30(19)2)9-21(15,13-31)20(32)18-7-16(3-5-26-18)22(23,24)25;1-9-5-6-16-14(24-4)13(9)25(21,22)19-15-17-12-8-11(23-3)7-10(2)20(12)18-15;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1-13,22H,(H2,28,32);3,5,7-8,10-12H,4,6,9,13H2,1-2H3;5-8H,1-4H3,(H,18,19);1,3,5H,4H2,(H,15,16)/t24-;21-;;/m10../s1
InChIKeyQAQNZQXWIVSTOU-JEVXOWJQSA-N
MW1530.49 g/mol
LogP10.01
Rot. Bonds15

About [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide

[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide (PubChem CID 167647115) has the molecular formula C70H60F9N19O8S2 and a molecular weight of 1530.49 g/mol. Its IUPAC name is [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide
PubChem CID167647115
Molecular FormulaC70H60F9N19O8S2
Molecular Weight1530.49 g/mol
Exact Mass1529.42
IUPAC Name[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide
SMILESCOc1cc(C)n2nc(NS(=O)(=O)c3c(C)ccnc3OC)nc2c1.Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4C)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.N#CCNC(=O)c1cnccc1C(F)(F)F.NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H16F3N5.C22H21F3N6O3S.C15H17N5O4S.C9H6F3N3O/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;1-29-12-17(11-27-29)35(33,34)31-6-4-15-8-19-14(10-28-30(19)2)9-21(15,13-31)20(32)18-7-16(3-5-26-18)22(23,24)25;1-9-5-6-16-14(24-4)13(9)25(21,22)19-15-17-12-8-11(23-3)7-10(2)20(12)18-15;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1-13,22H,(H2,28,32);3,5,7-8,10-12H,4,6,9,13H2,1-2H3;5-8H,1-4H3,(H,18,19);1,3,5H,4H2,(H,15,16)/t24-;21-;;/m10../s1
InChIKeyQAQNZQXWIVSTOU-JEVXOWJQSA-N
XLogP10.01
TPSA353.52 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.49
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide with MolForge

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Related Compounds

6-(2,5-difluorophenyl)-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-(dimethylamino)-2-pyridinyl]sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 157142877
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-(2,5-difluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[[6-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 160338219
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 161411662
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]benzenesulfonamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-methoxypyridine-2-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyridine-3-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyrimidine-4-carboxamide
CID 161354367

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide?
The IUPAC name of [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide (CID 167647115) is [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide.
What is the SMILES notation for [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide?
The canonical SMILES for [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide is COc1cc(C)n2nc(NS(=O)(=O)c3c(C)ccnc3OC)nc2c1.Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4C)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1.N#CCNC(=O)c1cnccc1C(F)(F)F.NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21.
What is the InChIKey of [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide?
The InChIKey is QAQNZQXWIVSTOU-JEVXOWJQSA-N. The full InChI is InChI=1S/C24H16F3N5.C22H21F3N6O3S.C15H17N5O4S.C9H6F3N3O/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15;1-29-12-17(11-27-29)35(33,34)31-6-4-15-8-19-14(10-28-30(19)2)9-21(15,13-31)20(32)18-7-16(3-5-26-18)22(23,24)25;1-9-5-6-16-14(24-4)13(9)25(21,22)19-15-17-12-8-11(23-3)7-10(2)20(12)18-15;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1-13,22H,(H2,28,32);3,5,7-8,10-12H,4,6,9,13H2,1-2H3;5-8H,1-4H3,(H,18,19);1,3,5H,4H2,(H,15,16)/t24-;21-;;/m10../s1.
What are the key properties of [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide?
[(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide has a molecular weight of 1530.49 g/mol, XLogP of 10.01, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-methyl-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide;(3R)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2-methoxy-N-(7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-4-methylpyridine-3-sulfonamide is sourced from PubChem (CID 167647115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).