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

C27H26ClFN2O3 — CID 118563185

IUPAC(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(Cl)c4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H26ClFN2O3/c1-13-7-9-16(10-8-13)19-14(2)21-22(31-25(28)18-11-17(29)12-30-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,32,33)/t24-/m0/s1
InChIKeyPNSMKDITYQOCIR-DEOSSOPVSA-N
MW480.97 g/mol
LogP7.11
Rot. Bonds4

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

(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563185) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563185
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Name(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(Cl)c4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H26ClFN2O3/c1-13-7-9-16(10-8-13)19-14(2)21-22(31-25(28)18-11-17(29)12-30-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,32,33)/t24-/m0/s1
InChIKeyPNSMKDITYQOCIR-DEOSSOPVSA-N
XLogP7.11
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563185) is (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(Cl)c4cc(F)cnc4c3c2C)cc1.
What is the InChIKey of (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PNSMKDITYQOCIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-13-7-9-16(10-8-13)19-14(2)21-22(31-25(28)18-11-17(29)12-30-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 480.97 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).