(2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H41F2N3O3 — CID 135206787

About (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206787) has the molecular formula C29H41F2N3O3 and a molecular weight of 517.66 g/mol. Its IUPAC name is (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206787
• Molecular Formula: C29H41F2N3O3
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.31
• IUPAC Name: (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(CC[C@H](C)C(F)F)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H41F2N3O3/c1-18(26(30)31)8-9-20-10-11-22(33-16-20)21-17-32-19(2)23(25(27(35)36)37-28(3,4)5)24(21)34-14-12-29(6,7)13-15-34/h10-11,16-18,25-26H,8-9,12-15H2,1-7H3,(H,35,36)/t18-,25-/m0/s1
• InChIKey: ZGSNYPFXMZZTFZ-BVZFJXPGSA-N
• XLogP: 6.85
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206787) is (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(CC[C@H](C)C(F)F)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is ZGSNYPFXMZZTFZ-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H41F2N3O3/c1-18(26(30)31)8-9-20-10-11-22(33-16-20)21-17-32-19(2)23(25(27(35)36)37-28(3,4)5)24(21)34-14-12-29(6,7)13-15-34/h10-11,16-18,25-26H,8-9,12-15H2,1-7H3,(H,35,36)/t18-,25-/m0/s1.

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

(2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 517.66 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-[(3S)-4,4-difluoro-3-methylbutyl]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).