(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H28F3NO6S — CID 118584029

IUPAC(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(F)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)ccc(F)c1CN2S(C)(=O)=O
InChIInChI=1S/C28H28F3NO6S/c1-13-21(16-8-7-15(29)11-20(16)33)23(26(27(34)35)38-28(3,4)5)14(2)25-22(13)24-17(12-32(25)39(6,36)37)18(30)9-10-19(24)31/h7-11,26,33H,12H2,1-6H3,(H,34,35)/t26-/m0/s1
InChIKeyCKGHABYYURNHNF-SANMLTNESA-N
MW563.59 g/mol
LogP5.98
Rot. Bonds5

About (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584029) has the molecular formula C28H28F3NO6S and a molecular weight of 563.59 g/mol. Its IUPAC name is (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118584029
Molecular FormulaC28H28F3NO6S
Molecular Weight563.59 g/mol
Exact Mass563.16
IUPAC Name(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(F)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)ccc(F)c1CN2S(C)(=O)=O
InChIInChI=1S/C28H28F3NO6S/c1-13-21(16-8-7-15(29)11-20(16)33)23(26(27(34)35)38-28(3,4)5)14(2)25-22(13)24-17(12-32(25)39(6,36)37)18(30)9-10-19(24)31/h7-11,26,33H,12H2,1-6H3,(H,34,35)/t26-/m0/s1
InChIKeyCKGHABYYURNHNF-SANMLTNESA-N
XLogP5.98
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584029) is (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(F)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)ccc(F)c1CN2S(C)(=O)=O.
What is the InChIKey of (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CKGHABYYURNHNF-SANMLTNESA-N. The full InChI is InChI=1S/C28H28F3NO6S/c1-13-21(16-8-7-15(29)11-20(16)33)23(26(27(34)35)38-28(3,4)5)14(2)25-22(13)24-17(12-32(25)39(6,36)37)18(30)9-10-19(24)31/h7-11,26,33H,12H2,1-6H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 563.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7,10-difluoro-2-(4-fluoro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).