(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H28ClFN2O5S — CID 118563202

IUPAC(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O
InChIInChI=1S/C27H28ClFN2O5S/c1-14-20(16-7-9-18(28)10-8-16)21(25(26(32)33)36-27(3,4)5)15(2)24-22(14)23-17(11-19(29)12-30-23)13-31(24)37(6,34)35/h7-12,25H,13H2,1-6H3,(H,32,33)/t25-/m0/s1
InChIKeyWZKBAKKRBONSEI-VWLOTQADSA-N
MW547.05 g/mol
LogP6.05
Rot. Bonds5

About (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563202) has the molecular formula C27H28ClFN2O5S and a molecular weight of 547.05 g/mol. Its IUPAC name is (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563202
Molecular FormulaC27H28ClFN2O5S
Molecular Weight547.05 g/mol
Exact Mass546.14
IUPAC Name(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O
InChIInChI=1S/C27H28ClFN2O5S/c1-14-20(16-7-9-18(28)10-8-16)21(25(26(32)33)36-27(3,4)5)15(2)24-22(14)23-17(11-19(29)12-30-23)13-31(24)37(6,34)35/h7-12,25H,13H2,1-6H3,(H,32,33)/t25-/m0/s1
InChIKeyWZKBAKKRBONSEI-VWLOTQADSA-N
XLogP6.05
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-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-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563202) is (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O.
What is the InChIKey of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WZKBAKKRBONSEI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28ClFN2O5S/c1-14-20(16-7-9-18(28)10-8-16)21(25(26(32)33)36-27(3,4)5)15(2)24-22(14)23-17(11-19(29)12-30-23)13-31(24)37(6,34)35/h7-12,25H,13H2,1-6H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 547.05 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).