N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid

C38H40F3N5O7S — CID 167594191

IUPACN-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3c(n2)c(-c2ccc(C(=O)N(C)C[C@H](C)O)c(C)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C36H39N5O5S.C2HF3O2/c1-22-7-10-28(11-8-22)47(44,45)41-21-31(25-9-12-29(23(2)15-25)36(43)40(5)19-24(3)42)34-35(41)37-18-32(38-34)27-16-26-13-14-39(4)20-30(26)33(17-27)46-6;3-2(4,5)1(6)7/h7-12,15-18,21,24,42H,13-14,19-20H2,1-6H3;(H,6,7)/t24-;/m0./s1
InChIKeyFVWHFDHQLCPNGY-JIDHJSLPSA-N
MW767.83 g/mol
LogP5.70
Rot. Bonds8

About N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid

N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 167594191) has the molecular formula C38H40F3N5O7S and a molecular weight of 767.83 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID167594191
Molecular FormulaC38H40F3N5O7S
Molecular Weight767.83 g/mol
Exact Mass767.26
IUPAC NameN-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3c(n2)c(-c2ccc(C(=O)N(C)C[C@H](C)O)c(C)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C36H39N5O5S.C2HF3O2/c1-22-7-10-28(11-8-22)47(44,45)41-21-31(25-9-12-29(23(2)15-25)36(43)40(5)19-24(3)42)34-35(41)37-18-32(38-34)27-16-26-13-14-39(4)20-30(26)33(17-27)46-6;3-2(4,5)1(6)7/h7-12,15-18,21,24,42H,13-14,19-20H2,1-6H3;(H,6,7)/t24-;/m0./s1
InChIKeyFVWHFDHQLCPNGY-JIDHJSLPSA-N
XLogP5.70
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.83
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid (CID 167594191) is N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid is COc1cc(-c2cnc3c(n2)c(-c2ccc(C(=O)N(C)C[C@H](C)O)c(C)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FVWHFDHQLCPNGY-JIDHJSLPSA-N. The full InChI is InChI=1S/C36H39N5O5S.C2HF3O2/c1-22-7-10-28(11-8-22)47(44,45)41-21-31(25-9-12-29(23(2)15-25)36(43)40(5)19-24(3)42)34-35(41)37-18-32(38-34)27-16-26-13-14-39(4)20-30(26)33(17-27)46-6;3-2(4,5)1(6)7/h7-12,15-18,21,24,42H,13-14,19-20H2,1-6H3;(H,6,7)/t24-;/m0./s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 767.83 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167594191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).