2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide

C37H37F2N5O5S — CID 163283093

IUPAC2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
SMILESCOc1cc(-c2cnc3c(n2)c(-c2cc(F)c(C(=O)N(C)CC4CCOC4)c(F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C37H37F2N5O5S/c1-22-5-7-27(8-6-22)50(46,47)44-20-29(25-14-30(38)34(31(39)15-25)37(45)43(3)18-23-10-12-49-21-23)35-36(44)40-17-32(41-35)26-13-24-9-11-42(2)19-28(24)33(16-26)48-4/h5-8,13-17,20,23H,9-12,18-19,21H2,1-4H3
InChIKeyWECPBZTYKMTEJO-UHFFFAOYSA-N
MW701.80 g/mol
LogP5.69
Rot. Bonds8

About 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide

2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 163283093) has the molecular formula C37H37F2N5O5S and a molecular weight of 701.80 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
PubChem CID163283093
Molecular FormulaC37H37F2N5O5S
Molecular Weight701.80 g/mol
Exact Mass701.25
IUPAC Name2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
SMILESCOc1cc(-c2cnc3c(n2)c(-c2cc(F)c(C(=O)N(C)CC4CCOC4)c(F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C37H37F2N5O5S/c1-22-5-7-27(8-6-22)50(46,47)44-20-29(25-14-30(38)34(31(39)15-25)37(45)43(3)18-23-10-12-49-21-23)35-36(44)40-17-32(41-35)26-13-24-9-11-42(2)19-28(24)33(16-26)48-4/h5-8,13-17,20,23H,9-12,18-19,21H2,1-4H3
InChIKeyWECPBZTYKMTEJO-UHFFFAOYSA-N
XLogP5.69
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?
The IUPAC name of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (CID 163283093) is 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?
The canonical SMILES for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide is COc1cc(-c2cnc3c(n2)c(-c2cc(F)c(C(=O)N(C)CC4CCOC4)c(F)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.
What is the InChIKey of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is WECPBZTYKMTEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O5S/c1-22-5-7-27(8-6-22)50(46,47)44-20-29(25-14-30(38)34(31(39)15-25)37(45)43(3)18-23-10-12-49-21-23)35-36(44)40-17-32(41-35)26-13-24-9-11-42(2)19-28(24)33(16-26)48-4/h5-8,13-17,20,23H,9-12,18-19,21H2,1-4H3.
What are the key properties of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?
2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 701.80 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 163283093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).