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

C36H35F2N5O5S — CID 163283060

IUPAC2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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)cc2c1CNCC2
InChIInChI=1S/C36H35F2N5O5S/c1-21-4-6-26(7-5-21)49(45,46)43-19-28(24-13-29(37)33(30(38)14-24)36(44)42(2)18-22-9-11-48-20-22)34-35(43)40-17-31(41-34)25-12-23-8-10-39-16-27(23)32(15-25)47-3/h4-7,12-15,17,19,22,39H,8-11,16,18,20H2,1-3H3
InChIKeyHBZNGBJSJZATGQ-UHFFFAOYSA-N
MW687.77 g/mol
LogP5.35
Rot. Bonds8

About 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 163283060) has the molecular formula C36H35F2N5O5S and a molecular weight of 687.77 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
PubChem CID163283060
Molecular FormulaC36H35F2N5O5S
Molecular Weight687.77 g/mol
Exact Mass687.23
IUPAC Name2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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)cc2c1CNCC2
InChIInChI=1S/C36H35F2N5O5S/c1-21-4-6-26(7-5-21)49(45,46)43-19-28(24-13-29(37)33(30(38)14-24)36(44)42(2)18-22-9-11-48-20-22)34-35(43)40-17-31(41-34)25-12-23-8-10-39-16-27(23)32(15-25)47-3/h4-7,12-15,17,19,22,39H,8-11,16,18,20H2,1-3H3
InChIKeyHBZNGBJSJZATGQ-UHFFFAOYSA-N
XLogP5.35
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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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Related Compounds

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{2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone
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CID 57731580
3-[3-[5-amino-2-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
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3-[3-[2-amino-5-[2-ethoxy-4-(1-propylpiperidin-4-yl)phenyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
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N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
CID 89836638
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138601013
4-[8-amino-3-[(1S)-3-propan-2-ylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formaldehyde
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2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 155457291
2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 155457297

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (CID 163283060) is 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-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)cc2c1CNCC2.
What is the InChIKey of 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is HBZNGBJSJZATGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O5S/c1-21-4-6-26(7-5-21)49(45,46)43-19-28(24-13-29(37)33(30(38)14-24)36(44)42(2)18-22-9-11-48-20-22)34-35(43)40-17-31(41-34)25-12-23-8-10-39-16-27(23)32(15-25)47-3/h4-7,12-15,17,19,22,39H,8-11,16,18,20H2,1-3H3.
What are the key properties of 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-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-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 687.77 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 163283060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).