2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H41FN2O3 — CID 71711817

About 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71711817) has the molecular formula C37H41FN2O3 and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71711817
• Molecular Formula: C37H41FN2O3
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.31
• IUPAC Name: 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(OC(C)(C)C)C(=O)O)CN(c1ccc(-c3ccccc3)cc1)CC2(C)C
• InChI: InChI=1S/C37H41FN2O3/c1-23(2)32-31(33(35(41)42)43-36(3,4)5)30(26-13-17-27(38)18-14-26)29-21-40(22-37(6,7)34(29)39-32)28-19-15-25(16-20-28)24-11-9-8-10-12-24/h8-20,23,33H,21-22H2,1-7H3,(H,41,42)
• InChIKey: TUSUNXDHAAKFKG-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71711817) is 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(OC(C)(C)C)C(=O)O)CN(c1ccc(-c3ccccc3)cc1)CC2(C)C.

What is the InChIKey of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is TUSUNXDHAAKFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN2O3/c1-23(2)32-31(33(35(41)42)43-36(3,4)5)30(26-13-17-27(38)18-14-26)29-21-40(22-37(6,7)34(29)39-32)28-19-15-25(16-20-28)24-11-9-8-10-12-24/h8-20,23,33H,21-22H2,1-7H3,(H,41,42).

What are the key properties of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 580.74 g/mol, XLogP of 8.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylphenyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71711817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).