(2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H43ClFN3O5 — CID 153139220

About (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153139220) has the molecular formula C33H43ClFN3O5 and a molecular weight of 616.17 g/mol. Its IUPAC name is (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-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-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 153139220
• Molecular Formula: C33H43ClFN3O5
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.29
• IUPAC Name: (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCCOC3=C(Cl)C=CCC3C)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H43ClFN3O5/c1-20-9-8-10-24(34)28(20)41-15-16-42-30-25(35)17-22(18-37-30)23-19-36-21(2)26(29(31(39)40)43-32(3,4)5)27(23)38-13-11-33(6,7)12-14-38/h8,10,17-20,29H,9,11-16H2,1-7H3,(H,39,40)/t20?,29-/m0/s1
• InChIKey: VYHAHRWSTZEBSU-PRTIIRGTSA-N
• XLogP: 7.60
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-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-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153139220) is (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-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-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-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-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCCOC3=C(Cl)C=CCC3C)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-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VYHAHRWSTZEBSU-PRTIIRGTSA-N. The full InChI is InChI=1S/C33H43ClFN3O5/c1-20-9-8-10-24(34)28(20)41-15-16-42-30-25(35)17-22(18-37-30)23-19-36-21(2)26(29(31(39)40)43-32(3,4)5)27(23)38-13-11-33(6,7)12-14-38/h8,10,17-20,29H,9,11-16H2,1-7H3,(H,39,40)/t20?,29-/m0/s1.

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

(2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 616.17 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[6-[2-(2-chloro-6-methylcyclohexa-1,3-dien-1-yl)oxyethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153139220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).