(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H31F3N2O5S — CID 118584090

IUPAC(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2ccc(C(F)(F)F)nc2-3)cc1
InChIInChI=1S/C29H31F3N2O5S/c1-15-8-10-18(11-9-15)21-16(2)23-24-19(12-13-20(33-24)29(30,31)32)14-34(40(7,37)38)25(23)17(3)22(21)26(27(35)36)39-28(4,5)6/h8-13,26H,14H2,1-7H3,(H,35,36)/t26-/m0/s1
InChIKeyMKUDITGQJWPXDK-SANMLTNESA-N
MW576.64 g/mol
LogP6.58
Rot. Bonds5

About (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584090) has the molecular formula C29H31F3N2O5S and a molecular weight of 576.64 g/mol. Its IUPAC name is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118584090
Molecular FormulaC29H31F3N2O5S
Molecular Weight576.64 g/mol
Exact Mass576.19
IUPAC Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2ccc(C(F)(F)F)nc2-3)cc1
InChIInChI=1S/C29H31F3N2O5S/c1-15-8-10-18(11-9-15)21-16(2)23-24-19(12-13-20(33-24)29(30,31)32)14-34(40(7,37)38)25(23)17(3)22(21)26(27(35)36)39-28(4,5)6/h8-13,26H,14H2,1-7H3,(H,35,36)/t26-/m0/s1
InChIKeyMKUDITGQJWPXDK-SANMLTNESA-N
XLogP6.58
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583926
(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584009
(2S)-2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563116
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563180
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[4-fluoro-7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[c][2,7]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583986
(2S)-2-[8-cyano-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563216
(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583987
(2S)-2-[2-(3-amino-4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563242
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118586781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584090) is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2ccc(C(F)(F)F)nc2-3)cc1.
What is the InChIKey of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MKUDITGQJWPXDK-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F3N2O5S/c1-15-8-10-18(11-9-15)21-16(2)23-24-19(12-13-20(33-24)29(30,31)32)14-34(40(7,37)38)25(23)17(3)22(21)26(27(35)36)39-28(4,5)6/h8-13,26H,14H2,1-7H3,(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 576.64 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).