(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H46FN3O4 — CID 146282022

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146282022) has the molecular formula C32H46FN3O4 and a molecular weight of 555.74 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146282022
• Molecular Formula: C32H46FN3O4
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.35
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCC3CCC(C)CC3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H46FN3O4/c1-20-8-10-22(11-9-20)19-39-29-25(33)16-23(17-35-29)24-18-34-21(2)26(28(30(37)38)40-31(3,4)5)27(24)36-14-12-32(6,7)13-15-36/h16-18,20,22,28H,8-15,19H2,1-7H3,(H,37,38)/t20?,22?,28-/m0/s1
• InChIKey: YAVSTEXLKOKYHL-FEPYILBSSA-N
• XLogP: 7.36
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146282022) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCC3CCC(C)CC3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is YAVSTEXLKOKYHL-FEPYILBSSA-N. The full InChI is InChI=1S/C32H46FN3O4/c1-20-8-10-22(11-9-20)19-39-29-25(33)16-23(17-35-29)24-18-34-21(2)26(28(30(37)38)40-31(3,4)5)27(24)36-14-12-32(6,7)13-15-36/h16-18,20,22,28H,8-15,19H2,1-7H3,(H,37,38)/t20?,22?,28-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.74 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146282022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).