1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide

C27H20F2N4O3S — CID 86687647

IUPAC1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12
InChIInChI=1S/C27H20F2N4O3S/c1-16-9-26(32-15-31-16)33-37(34,35)22-4-6-23-18(12-22)7-8-30-27(23)24-5-3-17(13-25(24)36-2)19-10-20(28)14-21(29)11-19/h3-15H,1-2H3,(H,31,32,33)
InChIKeyYFOIZINSBOTVOO-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.75
Rot. Bonds6

About 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide

1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide (PubChem CID 86687647) has the molecular formula C27H20F2N4O3S and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
PubChem CID86687647
Molecular FormulaC27H20F2N4O3S
Molecular Weight518.55 g/mol
Exact Mass518.12
IUPAC Name1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12
InChIInChI=1S/C27H20F2N4O3S/c1-16-9-26(32-15-31-16)33-37(34,35)22-4-6-23-18(12-22)7-8-30-27(23)24-5-3-17(13-25(24)36-2)19-10-20(28)14-21(29)11-19/h3-15H,1-2H3,(H,31,32,33)
InChIKeyYFOIZINSBOTVOO-UHFFFAOYSA-N
XLogP5.75
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide (CID 86687647) is 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12.
What is the InChIKey of 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The InChIKey is YFOIZINSBOTVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3S/c1-16-9-26(32-15-31-16)33-37(34,35)22-4-6-23-18(12-22)7-8-30-27(23)24-5-3-17(13-25(24)36-2)19-10-20(28)14-21(29)11-19/h3-15H,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide has a molecular weight of 518.55 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).