(2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H47FN4O4 — CID 135207049

About (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207049) has the molecular formula C39H47FN4O4 and a molecular weight of 654.83 g/mol. Its IUPAC name is (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135207049
• Molecular Formula: C39H47FN4O4
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.36
• IUPAC Name: (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(-c2cnn(C3CC3)c2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H47FN4O4/c1-25-32(36(37(45)46)48-38(2,3)4)35(43-20-18-39(5,6)19-21-43)33(34(42-25)28-23-41-44(24-28)30-13-14-30)27-9-15-31(16-10-27)47-22-17-26-7-11-29(40)12-8-26/h7-12,15-16,23-24,30,36H,13-14,17-22H2,1-6H3,(H,45,46)/t36-/m0/s1
• InChIKey: NVUCTRXFSVDIQJ-BHVANESWSA-N
• XLogP: 8.58
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207049) is (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2cnn(C3CC3)c2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NVUCTRXFSVDIQJ-BHVANESWSA-N. The full InChI is InChI=1S/C39H47FN4O4/c1-25-32(36(37(45)46)48-38(2,3)4)35(43-20-18-39(5,6)19-21-43)33(34(42-25)28-23-41-44(24-28)30-13-14-30)27-9-15-31(16-10-27)47-22-17-26-7-11-29(40)12-8-26/h7-12,15-16,23-24,30,36H,13-14,17-22H2,1-6H3,(H,45,46)/t36-/m0/s1.

What are the key properties of (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 654.83 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).